TRIQS: A toolbox for research on interacting quantum systems

NASA Astrophysics Data System (ADS)

Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas; Hafermann, Hartmut; Krivenko, Igor; Messio, Laura; Seth, Priyanka

2015-11-01

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green's function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it.

The Astrophysics Source Code Library: Supporting software publication and citation

NASA Astrophysics Data System (ADS)

Allen, Alice; Teuben, Peter

2018-01-01

The Astrophysics Source Code Library (ASCL, ascl.net), established in 1999, is a free online registry for source codes used in research that has appeared in, or been submitted to, peer-reviewed publications. The ASCL is indexed by the SAO/NASA Astrophysics Data System (ADS) and Web of Science and is citable by using the unique ascl ID assigned to each code. In addition to registering codes, the ASCL can house archive files for download and assign them DOIs. The ASCL advocations for software citation on par with article citation, participates in multidiscipinary events such as Force11, OpenCon, and the annual Workshop on Sustainable Software for Science, works with journal publishers, and organizes Special Sessions and Birds of a Feather meetings at national and international conferences such as Astronomical Data Analysis Software and Systems (ADASS), European Week of Astronomy and Space Science, and AAS meetings. In this presentation, I will discuss some of the challenges of gathering credit for publishing software and ideas and efforts from other disciplines that may be useful to astronomy.

Common Pitfalls in F77 Code Conversion

DTIC Science & Technology

2003-02-01

implementation versus another are the source of these errors rather than typography . It is well to use the practice of commenting-out original source file lines...identifier), every I in the format field must be replaced with f followed by an appropriate floating point format designator . Floating point numeric...helps even more. Finally, libraries are a major source of non-portablility[sic], with graphics libraries one of the chief culprits. We in Fusion

Linear-Algebra Programs

NASA Technical Reports Server (NTRS)

Lawson, C. L.; Krogh, F. T.; Gold, S. S.; Kincaid, D. R.; Sullivan, J.; Williams, E.; Hanson, R. J.; Haskell, K.; Dongarra, J.; Moler, C. B.

1982-01-01

The Basic Linear Algebra Subprograms (BLAS) library is a collection of 38 FORTRAN-callable routines for performing basic operations of numerical linear algebra. BLAS library is portable and efficient source of basic operations for designers of programs involving linear algebriac computations. BLAS library is supplied in portable FORTRAN and Assembler code versions for IBM 370, UNIVAC 1100 and CDC 6000 series computers.

Comparison of TG-43 dosimetric parameters of brachytherapy sources obtained by three different versions of MCNP codes.

PubMed

Zaker, Neda; Zehtabian, Mehdi; Sina, Sedigheh; Koontz, Craig; Meigooni, Ali S

2016-03-08

Monte Carlo simulations are widely used for calculation of the dosimetric parameters of brachytherapy sources. MCNP4C2, MCNP5, MCNPX, EGS4, EGSnrc, PTRAN, and GEANT4 are among the most commonly used codes in this field. Each of these codes utilizes a cross-sectional library for the purpose of simulating different elements and materials with complex chemical compositions. The accuracies of the final outcomes of these simulations are very sensitive to the accuracies of the cross-sectional libraries. Several investigators have shown that inaccuracies of some of the cross section files have led to errors in 125I and 103Pd parameters. The purpose of this study is to compare the dosimetric parameters of sample brachytherapy sources, calculated with three different versions of the MCNP code - MCNP4C, MCNP5, and MCNPX. In these simulations for each source type, the source and phantom geometries, as well as the number of the photons, were kept identical, thus eliminating the possible uncertainties. The results of these investigations indicate that for low-energy sources such as 125I and 103Pd there are discrepancies in gL(r) values. Discrepancies up to 21.7% and 28% are observed between MCNP4C and other codes at a distance of 6 cm for 103Pd and 10 cm for 125I from the source, respectively. However, for higher energy sources, the discrepancies in gL(r) values are less than 1.1% for 192Ir and less than 1.2% for 137Cs between the three codes.

The National Transport Code Collaboration Module Library

NASA Astrophysics Data System (ADS)

Kritz, A. H.; Bateman, G.; Kinsey, J.; Pankin, A.; Onjun, T.; Redd, A.; McCune, D.; Ludescher, C.; Pletzer, A.; Andre, R.; Zakharov, L.; Lodestro, L.; Pearlstein, L. D.; Jong, R.; Houlberg, W.; Strand, P.; Wiley, J.; Valanju, P.; John, H. St.; Waltz, R.; Mandrekas, J.; Mau, T. K.; Carlsson, J.; Braams, B.

2004-12-01

This paper reports on the progress in developing a library of code modules under the auspices of the National Transport Code Collaboration (NTCC). Code modules are high quality, fully documented software packages with a clearly defined interface. The modules provide a variety of functions, such as implementing numerical physics models; performing ancillary functions such as I/O or graphics; or providing tools for dealing with common issues in scientific programming such as portability of Fortran codes. Researchers in the plasma community submit code modules, and a review procedure is followed to insure adherence to programming and documentation standards. The review process is designed to provide added confidence with regard to the use of the modules and to allow users and independent reviews to validate the claims of the modules' authors. All modules include source code; clear instructions for compilation of binaries on a variety of target architectures; and test cases with well-documented input and output. All the NTCC modules and ancillary information, such as current standards and documentation, are available from the NTCC Module Library Website http://w3.pppl.gov/NTCC. The goal of the project is to develop a resource of value to builders of integrated modeling codes and to plasma physics researchers generally. Currently, there are more than 40 modules in the module library.

OPAL: An Open-Source MPI-IO Library over Cray XT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Weikuan; Vetter, Jeffrey S; Canon, Richard Shane

Parallel IO over Cray XT is supported by a vendor-supplied MPI-IO package. This package contains a proprietary ADIO implementation built on top of the sysio library. While it is reasonable to maintain a stable code base for application scientists' convenience, it is also very important to the system developers and researchers to analyze and assess the effectiveness of parallel IO software, and accordingly, tune and optimize the MPI-IO implementation. A proprietary parallel IO code base relinquishes such flexibilities. On the other hand, a generic UFS-based MPI-IO implementation is typically used on many Linux-based platforms. We have developed an open-source MPI-IOmore » package over Lustre, referred to as OPAL (OPportunistic and Adaptive MPI-IO Library over Lustre). OPAL provides a single source-code base for MPI-IO over Lustre on Cray XT and Linux platforms. Compared to Cray implementation, OPAL provides a number of good features, including arbitrary specification of striping patterns and Lustre-stripe aligned file domain partitioning. This paper presents the performance comparisons between OPAL and Cray's proprietary implementation. Our evaluation demonstrates that OPAL achieves the performance comparable to the Cray implementation. We also exemplify the benefits of an open source package in revealing the underpinning of the parallel IO performance.« less

Making your code citable with the Astrophysics Source Code Library

NASA Astrophysics Data System (ADS)

Allen, Alice; DuPrie, Kimberly; Schmidt, Judy; Berriman, G. Bruce; Hanisch, Robert J.; Mink, Jessica D.; Nemiroff, Robert J.; Shamir, Lior; Shortridge, Keith; Taylor, Mark B.; Teuben, Peter J.; Wallin, John F.

2016-01-01

The Astrophysics Source Code Library (ASCL, ascl.net) is a free online registry of codes used in astronomy research. With nearly 1,200 codes, it is the largest indexed resource for astronomy codes in existence. Established in 1999, it offers software authors a path to citation of their research codes even without publication of a paper describing the software, and offers scientists a way to find codes used in refereed publications, thus improving the transparency of the research. It also provides a method to quantify the impact of source codes in a fashion similar to the science metrics of journal articles. Citations using ASCL IDs are accepted by major astronomy journals and if formatted properly are tracked by ADS and other indexing services. The number of citations to ASCL entries increased sharply from 110 citations in January 2014 to 456 citations in September 2015. The percentage of code entries in ASCL that were cited at least once rose from 7.5% in January 2014 to 17.4% in September 2015. The ASCL's mid-2014 infrastructure upgrade added an easy entry submission form, more flexible browsing, search capabilities, and an RSS feeder for updates. A Changes/Additions form added this past fall lets authors submit links for papers that use their codes for addition to the ASCL entry even if those papers don't formally cite the codes, thus increasing the transparency of that research and capturing the value of their software to the community.

Pteros: fast and easy to use open-source C++ library for molecular analysis.

PubMed

Yesylevskyy, Semen O

2012-07-15

An open-source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open-source Artistic License from http://sourceforge.net/projects/pteros/. Copyright © 2012 Wiley Periodicals, Inc.

PD5: a general purpose library for primer design software.

PubMed

Riley, Michael C; Aubrey, Wayne; Young, Michael; Clare, Amanda

2013-01-01

Complex PCR applications for large genome-scale projects require fast, reliable and often highly sophisticated primer design software applications. Presently, such applications use pipelining methods to utilise many third party applications and this involves file parsing, interfacing and data conversion, which is slow and prone to error. A fully integrated suite of software tools for primer design would considerably improve the development time, the processing speed, and the reliability of bespoke primer design software applications. The PD5 software library is an open-source collection of classes and utilities, providing a complete collection of software building blocks for primer design and analysis. It is written in object-oriented C(++) with an emphasis on classes suitable for efficient and rapid development of bespoke primer design programs. The modular design of the software library simplifies the development of specific applications and also integration with existing third party software where necessary. We demonstrate several applications created using this software library that have already proved to be effective, but we view the project as a dynamic environment for building primer design software and it is open for future development by the bioinformatics community. Therefore, the PD5 software library is published under the terms of the GNU General Public License, which guarantee access to source-code and allow redistribution and modification. The PD5 software library is downloadable from Google Code and the accompanying Wiki includes instructions and examples: http://code.google.com/p/primer-design.

Comparison of TG‐43 dosimetric parameters of brachytherapy sources obtained by three different versions of MCNP codes

PubMed Central

Zaker, Neda; Sina, Sedigheh; Koontz, Craig; Meigooni1, Ali S.

2016-01-01

Monte Carlo simulations are widely used for calculation of the dosimetric parameters of brachytherapy sources. MCNP4C2, MCNP5, MCNPX, EGS4, EGSnrc, PTRAN, and GEANT4 are among the most commonly used codes in this field. Each of these codes utilizes a cross‐sectional library for the purpose of simulating different elements and materials with complex chemical compositions. The accuracies of the final outcomes of these simulations are very sensitive to the accuracies of the cross‐sectional libraries. Several investigators have shown that inaccuracies of some of the cross section files have led to errors in  125I and  103Pd parameters. The purpose of this study is to compare the dosimetric parameters of sample brachytherapy sources, calculated with three different versions of the MCNP code — MCNP4C, MCNP5, and MCNPX. In these simulations for each source type, the source and phantom geometries, as well as the number of the photons, were kept identical, thus eliminating the possible uncertainties. The results of these investigations indicate that for low‐energy sources such as  125I and  103Pd there are discrepancies in gL(r) values. Discrepancies up to 21.7% and 28% are observed between MCNP4C and other codes at a distance of 6 cm for  103Pd and 10 cm for  125I from the source, respectively. However, for higher energy sources, the discrepancies in gL(r) values are less than 1.1% for  192Ir and less than 1.2% for  137Cs between the three codes. PACS number(s): 87.56.bg PMID:27074460

pyOpenMS: a Python-based interface to the OpenMS mass-spectrometry algorithm library.

PubMed

Röst, Hannes L; Schmitt, Uwe; Aebersold, Ruedi; Malmström, Lars

2014-01-01

pyOpenMS is an open-source, Python-based interface to the C++ OpenMS library, providing facile access to a feature-rich, open-source algorithm library for MS-based proteomics analysis. It contains Python bindings that allow raw access to the data structures and algorithms implemented in OpenMS, specifically those for file access (mzXML, mzML, TraML, mzIdentML among others), basic signal processing (smoothing, filtering, de-isotoping, and peak-picking) and complex data analysis (including label-free, SILAC, iTRAQ, and SWATH analysis tools). pyOpenMS thus allows fast prototyping and efficient workflow development in a fully interactive manner (using the interactive Python interpreter) and is also ideally suited for researchers not proficient in C++. In addition, our code to wrap a complex C++ library is completely open-source, allowing other projects to create similar bindings with ease. The pyOpenMS framework is freely available at https://pypi.python.org/pypi/pyopenms while the autowrap tool to create Cython code automatically is available at https://pypi.python.org/pypi/autowrap (both released under the 3-clause BSD licence). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Brachytherapy dosimetry of 125I and 103Pd sources using an updated cross section library for the MCNP Monte Carlo transport code.

PubMed

Bohm, Tim D; DeLuca, Paul M; DeWerd, Larry A

2003-04-01

Permanent implantation of low energy (20-40 keV) photon emitting radioactive seeds to treat prostate cancer is an important treatment option for patients. In order to produce accurate implant brachytherapy treatment plans, the dosimetry of a single source must be well characterized. Monte Carlo based transport calculations can be used for source characterization, but must have up to date cross section libraries to produce accurate dosimetry results. This work benchmarks the MCNP code and its photon cross section library for low energy photon brachytherapy applications. In particular, we calculate the emitted photon spectrum, air kerma, depth dose in water, and radial dose function for both 125I and 103Pd based seeds and compare to other published results. Our results show that MCNP's cross section library differs from recent data primarily in the photoelectric cross section for low energies and low atomic number materials. In water, differences as large as 10% in the photoelectric cross section and 6% in the total cross section occur at 125I and 103Pd photon energies. This leads to differences in the dose rate constant of 3% and 5%, and differences as large as 18% and 20% in the radial dose function for the 125I and 103Pd based seeds, respectively. Using a partially updated photon library, calculations of the dose rate constant and radial dose function agree with other published results. Further, the use of the updated photon library allows us to verify air kerma and depth dose in water calculations performed using MCNP's perturbation feature to simulate updated cross sections. We conclude that in order to most effectively use MCNP for low energy photon brachytherapy applications, we must update its cross section library. Following this update, the MCNP code system will be a very effective tool for low energy photon brachytherapy dosimetry applications.

GALARIO: a GPU accelerated library for analysing radio interferometer observations

NASA Astrophysics Data System (ADS)

Tazzari, Marco; Beaujean, Frederik; Testi, Leonardo

2018-06-01

We present GALARIO, a computational library that exploits the power of modern graphical processing units (GPUs) to accelerate the analysis of observations from radio interferometers like Atacama Large Millimeter and sub-millimeter Array or the Karl G. Jansky Very Large Array. GALARIO speeds up the computation of synthetic visibilities from a generic 2D model image or a radial brightness profile (for axisymmetric sources). On a GPU, GALARIO is 150 faster than standard PYTHON and 10 times faster than serial C++ code on a CPU. Highly modular, easy to use, and to adopt in existing code, GALARIO comes as two compiled libraries, one for Nvidia GPUs and one for multicore CPUs, where both have the same functions with identical interfaces. GALARIO comes with PYTHON bindings but can also be directly used in C or C++. The versatility and the speed of GALARIO open new analysis pathways that otherwise would be prohibitively time consuming, e.g. fitting high-resolution observations of large number of objects, or entire spectral cubes of molecular gas emission. It is a general tool that can be applied to any field that uses radio interferometer observations. The source code is available online at http://github.com/mtazzari/galario under the open source GNU Lesser General Public License v3.

Neutrons Flux Distributions of the Pu-Be Source and its Simulation by the MCNP-4B Code

NASA Astrophysics Data System (ADS)

Faghihi, F.; Mehdizadeh, S.; Hadad, K.

Neutron Fluence rate of a low intense Pu-Be source is measured by Neutron Activation Analysis (NAA) of 197Au foils. Also, the neutron fluence rate distribution versus energy is calculated using the MCNP-4B code based on ENDF/B-V library. Theoretical simulation as well as our experimental performance are a new experience for Iranians to make reliability with the code for further researches. In our theoretical investigation, an isotropic Pu-Be source with cylindrical volume distribution is simulated and relative neutron fluence rate versus energy is calculated using MCNP-4B code. Variation of the fast and also thermal neutrons fluence rate, which are measured by NAA method and MCNP code, are compared.

AQUATOX Frequently Asked Questions

EPA Pesticide Factsheets

Capabilities, Installation, Source Code, Example Study Files, Biotic State Variables, Initial Conditions, Loadings, Volume, Sediments, Parameters, Libraries, Ecotoxicology, Waterbodies, Link to Watershed Models, Output, Metals, Troubleshooting

egs_brachy: a versatile and fast Monte Carlo code for brachytherapy

NASA Astrophysics Data System (ADS)

Chamberland, Marc J. P.; Taylor, Randle E. P.; Rogers, D. W. O.; Thomson, Rowan M.

2016-12-01

egs_brachy is a versatile and fast Monte Carlo (MC) code for brachytherapy applications. It is based on the EGSnrc code system, enabling simulation of photons and electrons. Complex geometries are modelled using the EGSnrc C++ class library and egs_brachy includes a library of geometry models for many brachytherapy sources, in addition to eye plaques and applicators. Several simulation efficiency enhancing features are implemented in the code. egs_brachy is benchmarked by comparing TG-43 source parameters of three source models to previously published values. 3D dose distributions calculated with egs_brachy are also compared to ones obtained with the BrachyDose code. Well-defined simulations are used to characterize the effectiveness of many efficiency improving techniques, both as an indication of the usefulness of each technique and to find optimal strategies. Efficiencies and calculation times are characterized through single source simulations and simulations of idealized and typical treatments using various efficiency improving techniques. In general, egs_brachy shows agreement within uncertainties with previously published TG-43 source parameter values. 3D dose distributions from egs_brachy and BrachyDose agree at the sub-percent level. Efficiencies vary with radionuclide and source type, number of sources, phantom media, and voxel size. The combined effects of efficiency-improving techniques in egs_brachy lead to short calculation times: simulations approximating prostate and breast permanent implant (both with (2 mm)3 voxels) and eye plaque (with (1 mm)3 voxels) treatments take between 13 and 39 s, on a single 2.5 GHz Intel Xeon E5-2680 v3 processor core, to achieve 2% average statistical uncertainty on doses within the PTV. egs_brachy will be released as free and open source software to the research community.

egs_brachy: a versatile and fast Monte Carlo code for brachytherapy.

PubMed

Chamberland, Marc J P; Taylor, Randle E P; Rogers, D W O; Thomson, Rowan M

2016-12-07

egs_brachy is a versatile and fast Monte Carlo (MC) code for brachytherapy applications. It is based on the EGSnrc code system, enabling simulation of photons and electrons. Complex geometries are modelled using the EGSnrc C++ class library and egs_brachy includes a library of geometry models for many brachytherapy sources, in addition to eye plaques and applicators. Several simulation efficiency enhancing features are implemented in the code. egs_brachy is benchmarked by comparing TG-43 source parameters of three source models to previously published values. 3D dose distributions calculated with egs_brachy are also compared to ones obtained with the BrachyDose code. Well-defined simulations are used to characterize the effectiveness of many efficiency improving techniques, both as an indication of the usefulness of each technique and to find optimal strategies. Efficiencies and calculation times are characterized through single source simulations and simulations of idealized and typical treatments using various efficiency improving techniques. In general, egs_brachy shows agreement within uncertainties with previously published TG-43 source parameter values. 3D dose distributions from egs_brachy and BrachyDose agree at the sub-percent level. Efficiencies vary with radionuclide and source type, number of sources, phantom media, and voxel size. The combined effects of efficiency-improving techniques in egs_brachy lead to short calculation times: simulations approximating prostate and breast permanent implant (both with (2 mm) 3 voxels) and eye plaque (with (1 mm) 3 voxels) treatments take between 13 and 39 s, on a single 2.5 GHz Intel Xeon E5-2680 v3 processor core, to achieve 2% average statistical uncertainty on doses within the PTV. egs_brachy will be released as free and open source software to the research community.

MpTheory Java library: a multi-platform Java library for systems biology based on the Metabolic P theory.

PubMed

Marchetti, Luca; Manca, Vincenzo

2015-04-15

MpTheory Java library is an open-source project collecting a set of objects and algorithms for modeling observed dynamics by means of the Metabolic P (MP) theory, that is, a mathematical theory introduced in 2004 for modeling biological dynamics. By means of the library, it is possible to model biological systems both at continuous and at discrete time. Moreover, the library comprises a set of regression algorithms for inferring MP models starting from time series of observations. To enhance the modeling experience, beside a pure Java usage, the library can be directly used within the most popular computing environments, such as MATLAB, GNU Octave, Mathematica and R. The library is open-source and licensed under the GNU Lesser General Public License (LGPL) Version 3.0. Source code, binaries and complete documentation are available at http://mptheory.scienze.univr.it. luca.marchetti@univr.it, marchetti@cosbi.eu Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation

NASA Astrophysics Data System (ADS)

Giorgino, Toni

2018-07-01

The proper choice of collective variables (CVs) is central to biased-sampling free energy reconstruction methods in molecular dynamics simulations. The PLUMED 2 library, for instance, provides several sophisticated CV choices, implemented in a C++ framework; however, developing new CVs is still time consuming due to the need to provide code for the analytical derivatives of all functions with respect to atomic coordinates. We present two solutions to this problem, namely (a) symbolic differentiation and code generation, and (b) automatic code differentiation, in both cases leveraging open-source libraries (SymPy and Stan Math, respectively). The two approaches are demonstrated and discussed in detail implementing a realistic example CV, the local radius of curvature of a polymer. Users may use the code as a template to streamline the implementation of their own CVs using high-level constructs and automatic gradient computation.

Landlab: an Open-Source Python Library for Modeling Earth Surface Dynamics

NASA Astrophysics Data System (ADS)

Gasparini, N. M.; Adams, J. M.; Hobley, D. E. J.; Hutton, E.; Nudurupati, S. S.; Istanbulluoglu, E.; Tucker, G. E.

2016-12-01

Landlab is an open-source Python modeling library that enables users to easily build unique models to explore earth surface dynamics. The Landlab library provides a number of tools and functionalities that are common to many earth surface models, thus eliminating the need for a user to recode fundamental model elements each time she explores a new problem. For example, Landlab provides a gridding engine so that a user can build a uniform or nonuniform grid in one line of code. The library has tools for setting boundary conditions, adding data to a grid, and performing basic operations on the data, such as calculating gradients and curvature. The library also includes a number of process components, which are numerical implementations of physical processes. To create a model, a user creates a grid and couples together process components that act on grid variables. The current library has components for modeling a diverse range of processes, from overland flow generation to bedrock river incision, from soil wetting and drying to vegetation growth, succession and death. The code is freely available for download (https://github.com/landlab/landlab) or can be installed as a Python package. Landlab models can also be built and run on Hydroshare (www.hydroshare.org), an online collaborative environment for sharing hydrologic data, models, and code. Tutorials illustrating a wide range of Landlab capabilities such as building a grid, setting boundary conditions, reading in data, plotting, using components and building models are also available (https://github.com/landlab/tutorials). The code is also comprehensively documented both online and natively in Python. In this presentation, we illustrate the diverse capabilities of Landlab. We highlight existing functionality by illustrating outcomes from a range of models built with Landlab - including applications that explore landscape evolution and ecohydrology. Finally, we describe the range of resources available for new users.

Parallel processing a three-dimensional free-lagrange code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mandell, D.A.; Trease, H.E.

1989-01-01

A three-dimensional, time-dependent free-Lagrange hydrodynamics code has been multitasked and autotasked on a CRAY X-MP/416. The multitasking was done by using the Los Alamos Multitasking Control Library, which is a superset of the CRAY multitasking library. Autotasking is done by using constructs which are only comment cards if the source code is not run through a preprocessor. The three-dimensional algorithm has presented a number of problems that simpler algorithms, such as those for one-dimensional hydrodynamics, did not exhibit. Problems in converting the serial code, originally written for a CRAY-1, to a multitasking code are discussed. Autotasking of a rewritten versionmore » of the code is discussed. Timing results for subroutines and hot spots in the serial code are presented and suggestions for additional tools and debugging aids are given. Theoretical speedup results obtained from Amdahl's law and actual speedup results obtained on a dedicated machine are presented. Suggestions for designing large parallel codes are given.« less

Parallel processing a real code: A case history

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mandell, D.A.; Trease, H.E.

1988-01-01

A three-dimensional, time-dependent Free-Lagrange hydrodynamics code has been multitasked and autotasked on a Cray X-MP/416. The multitasking was done by using the Los Alamos Multitasking Control Library, which is a superset of the Cray multitasking library. Autotasking is done by using constructs which are only comment cards if the source code is not run through a preprocessor. The 3-D algorithm has presented a number of problems that simpler algorithms, such as 1-D hydrodynamics, did not exhibit. Problems in converting the serial code, originally written for a Cray 1, to a multitasking code are discussed, Autotasking of a rewritten version ofmore » the code is discussed. Timing results for subroutines and hot spots in the serial code are presented and suggestions for additional tools and debugging aids are given. Theoretical speedup results obtained from Amdahl's law and actual speedup results obtained on a dedicated machine are presented. Suggestions for designing large parallel codes are given. 8 refs., 13 figs.« less

System and method for integrating and accessing multiple data sources within a data warehouse architecture

DOEpatents

Musick, Charles R [Castro Valley, CA; Critchlow, Terence [Livermore, CA; Ganesh, Madhaven [San Jose, CA; Slezak, Tom [Livermore, CA; Fidelis, Krzysztof [Brentwood, CA

2006-12-19

A system and method is disclosed for integrating and accessing multiple data sources within a data warehouse architecture. The metadata formed by the present method provide a way to declaratively present domain specific knowledge, obtained by analyzing data sources, in a consistent and useable way. Four types of information are represented by the metadata: abstract concepts, databases, transformations and mappings. A mediator generator automatically generates data management computer code based on the metadata. The resulting code defines a translation library and a mediator class. The translation library provides a data representation for domain specific knowledge represented in a data warehouse, including "get" and "set" methods for attributes that call transformation methods and derive a value of an attribute if it is missing. The mediator class defines methods that take "distinguished" high-level objects as input and traverse their data structures and enter information into the data warehouse.

Field Encapsulation Library The FEL 2.2 User Guide

NASA Technical Reports Server (NTRS)

Moran, Patrick J.; Henze, Chris; Ellsworth, David

1999-01-01

This document describes version 2.2 of the Field Encapsulation Library (FEL), a library of mesh and field classes. FEL is a library for programmers - it is a "building block" enabling the rapid development of applications by a user. Since FEL is a library intended for code development, it is essential that enough technical detail be provided so that one can make full use of the code. Providing such detail requires some assumptions with respect to the reader's familiarity with the library implementation language, C++, particularly C++ with templates. We have done our best to make the explanations accessible to those who may not be completely C++ literate. Nevertheless, familiarity with the language will certainly help one's understanding of how and why things work the way they do. One consolation is that the level of understanding essential for using the library is significantly less than the level that one should have in order to modify or extend the library. One more remark on C++ templates: Templates have been a source of both joy and frustration for us. The frustration stems from the lack of mature or complete implementations that one has to work with. Template problems rear their ugly head particularly when porting. When porting C code, successfully compiling to a set of object files typically means that one is almost done. With templated C++ and the current state of the compilers and linkers, generating the object files is often only the beginning of the fun. On the other hand, templates are quite powerful. Used judiciously, templates enable more succinct designs and more efficient code. Templates also help with code maintenance. Designers can avoid creating objects that are the same in many respects, but not exactly the same. For example, FEL fields are templated by node type, thus the code for scalar fields and vector fields is shared. Furthermore, node type templating allows the library user to instantiate fields with data types not provided by the FEL authors. This type of flexibility would be difficult to offer without the support of the language. For users who may be having template-related problems, we offer the consolation that support for C++ templates is destined to improve with time. Efforts such as the Standard Template Library (STL) will inevitably drive vendors to provide more thorough, optimized tools for template code development. Furthermore, the benefits will become harder to resist for those who currently subscribe to the least-common-denominator "code it all in C" strategy. May FEL bring you both increased productivity and aesthetic satisfaction.

ProteoWizard: open source software for rapid proteomics tools development.

PubMed

Kessner, Darren; Chambers, Matt; Burke, Robert; Agus, David; Mallick, Parag

2008-11-01

The ProteoWizard software project provides a modular and extensible set of open-source, cross-platform tools and libraries. The tools perform proteomics data analyses; the libraries enable rapid tool creation by providing a robust, pluggable development framework that simplifies and unifies data file access, and performs standard proteomics and LCMS dataset computations. The library contains readers and writers of the mzML data format, which has been written using modern C++ techniques and design principles and supports a variety of platforms with native compilers. The software has been specifically released under the Apache v2 license to ensure it can be used in both academic and commercial projects. In addition to the library, we also introduce a rapidly growing set of companion tools whose implementation helps to illustrate the simplicity of developing applications on top of the ProteoWizard library. Cross-platform software that compiles using native compilers (i.e. GCC on Linux, MSVC on Windows and XCode on OSX) is available for download free of charge, at http://proteowizard.sourceforge.net. This website also provides code examples, and documentation. It is our hope the ProteoWizard project will become a standard platform for proteomics development; consequently, code use, contribution and further development are strongly encouraged.

A Public-Use, Full-Screen Interface for SPIRES Databases.

ERIC Educational Resources Information Center

Kriz, Harry M.

This paper describes the techniques for implementing a full-screen, custom SPIRES interface for a public-use library database. The database-independent protocol that controls the system is described in detail. Source code for an entire working application using this interface is included. The protocol, with less than 170 lines of procedural code,…

Albany v. 3.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salinger, Andrew; Phipps, Eric; Ostien, Jakob

2016-01-13

The Albany code is a general-purpose finite element code for solving partial differential equations (PDEs). Albany is a research code that demonstrates how a PDE code can be built by interfacing many of the open-source software libraries that are released under Sandia's Trilinos project. Part of the mission of Albany is to be a testbed for new Trilinos libraries, to refine their methods, usability, and interfaces. Albany includes hooks to optimization and uncertainty quantification algorithms, including those in Trilinos as well as those in the Dakota toolkit. Because of this, Albany is a desirable starting point for new code developmentmore » efforts that wish to make heavy use of Trilinos. Albany is both a framework and the host for specific finite element applications. These applications have project names, and can be controlled by configuration option when the code is compiled, but are all developed and released as part of the single Albany code base, These include LCM, QCAD, FELIX, Aeras, and ATO applications.« less

GPU-accelerated simulations of isolated black holes

NASA Astrophysics Data System (ADS)

Lewis, Adam G. M.; Pfeiffer, Harald P.

2018-05-01

We present a port of the numerical relativity code SpEC which is capable of running on NVIDIA GPUs. Since this code must be maintained in parallel with SpEC itself, a primary design consideration is to perform as few explicit code changes as possible. We therefore rely on a hierarchy of automated porting strategies. At the highest level we use TLoops, a C++ library of our design, to automatically emit CUDA code equivalent to tensorial expressions written into C++ source using a syntax similar to analytic calculation. Next, we trace out and cache explicit matrix representations of the numerous linear transformations in the SpEC code, which allows these to be performed on the GPU using pre-existing matrix-multiplication libraries. We port the few remaining important modules by hand. In this paper we detail the specifics of our port, and present benchmarks of it simulating isolated black hole spacetimes on several generations of NVIDIA GPU.

Open-Source Python Tools for Deploying Interactive GIS Dashboards for a Billion Datapoints on a Laptop

NASA Astrophysics Data System (ADS)

Steinberg, P. D.; Bednar, J. A.; Rudiger, P.; Stevens, J. L. R.; Ball, C. E.; Christensen, S. D.; Pothina, D.

2017-12-01

The rich variety of software libraries available in the Python scientific ecosystem provides a flexible and powerful alternative to traditional integrated GIS (geographic information system) programs. Each such library focuses on doing a certain set of general-purpose tasks well, and Python makes it relatively simple to glue the libraries together to solve a wide range of complex, open-ended problems in Earth science. However, choosing an appropriate set of libraries can be challenging, and it is difficult to predict how much "glue code" will be needed for any particular combination of libraries and tasks. Here we present a set of libraries that have been designed to work well together to build interactive analyses and visualizations of large geographic datasets, in standard web browsers. The resulting workflows run on ordinary laptops even for billions of data points, and easily scale up to larger compute clusters when available. The declarative top-level interface used in these libraries means that even complex, fully interactive applications can be built and deployed as web services using only a few dozen lines of code, making it simple to create and share custom interactive applications even for datasets too large for most traditional GIS systems. The libraries we will cover include GeoViews (HoloViews extended for geographic applications) for declaring visualizable/plottable objects, Bokeh for building visual web applications from GeoViews objects, Datashader for rendering arbitrarily large datasets faithfully as fixed-size images, Param for specifying user-modifiable parameters that model your domain, Xarray for computing with n-dimensional array data, Dask for flexibly dispatching computational tasks across processors, and Numba for compiling array-based Python code down to fast machine code. We will show how to use the resulting workflow with static datasets and with simulators such as GSSHA or AdH, allowing you to deploy flexible, high-performance web-based dashboards for your GIS data or simulations without needing major investments in code development or maintenance.

ANITA-IEAF activation code package - updating of the decay and cross section data libraries and validation on the experimental data from the Karlsruhe Isochronous Cyclotron

NASA Astrophysics Data System (ADS)

Frisoni, Manuela

2017-09-01

ANITA-IEAF is an activation package (code and libraries) developed in the past in ENEA-Bologna in order to assess the activation of materials exposed to neutrons with energies greater than 20 MeV. An updated version of the ANITA-IEAF activation code package has been developed. It is suitable to be applied to the study of the irradiation effects on materials in facilities like the International Fusion Materials Irradiation Facility (IFMIF) and the DEMO Oriented Neutron Source (DONES), in which a considerable amount of neutrons with energies above 20 MeV is produced. The present paper summarizes the main characteristics of the updated version of ANITA-IEAF, able to use decay and cross section data based on more recent evaluated nuclear data libraries, i.e. the JEFF-3.1.1 Radioactive Decay Data Library and the EAF-2010 neutron activation cross section library. In this paper the validation effort related to the comparison between the code predictions and the activity measurements obtained from the Karlsruhe Isochronous Cyclotron is presented. In this integral experiment samples of two different steels, SS-316 and F82H, pure vanadium and a vanadium alloy, structural materials of interest in fusion technology, were activated in a neutron spectrum similar to the IFMIF neutron field.

Neutron Capture gamma ENDF libraries for modeling and identification of neutron sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sleaford, B

2007-10-29

There are a number of inaccuracies and data omissions with respect to gammas from neutron capture in the ENDF libraries used as field reference information and by modeling codes used in JTOT. As the use of Active Neutron interrogation methods is expanded, these shortfalls become more acute. A new, more accurate and complete evaluated experimental database of gamma rays (over 35,000 lines for 262 isotopes up to U so far) from thermal neutron capture has recently become available from the IAEA. To my knowledge, none of this new data has been installed in ENDF libraries and disseminated. I propose tomore » upgrade libraries of {sup 184,186}W, {sup 56}Fe, {sup 204,206,207}Pb, {sup 104}Pd, and {sup 19}F the 1st year. This will involve collaboration with Richard Firestone at LBL in evaluating the data and installing it in the libraries. I will test them with the transport code MCNP5.« less

Monitor Network Traffic with Packet Capture (pcap) on an Android Device

DTIC Science & Technology

2015-09-01

administrative privileges . Under the current design Android development requirement, an Android Graphical User Interface (GUI) application cannot directly...build an Android application to monitor network traffic using open source packet capture (pcap) libraries. 15. SUBJECT TERMS ELIDe, Android , pcap 16...Building Application with Native Codes 5 8.1 Calling Native Codes Using JNI 5 8.2 Calling Native Codes from an Android Application 8 9. Retrieve Live

A computer program for processing impedance cardiographic data: Improving accuracy through user-interactive software

NASA Technical Reports Server (NTRS)

Cowings, Patricia S.; Naifeh, Karen; Thrasher, Chet

1988-01-01

This report contains the source code and documentation for a computer program used to process impedance cardiography data. The cardiodynamic measures derived from impedance cardiography are ventricular stroke column, cardiac output, cardiac index and Heather index. The program digitizes data collected from the Minnesota Impedance Cardiograph, Electrocardiography (ECG), and respiratory cycles and then stores these data on hard disk. It computes the cardiodynamic functions using interactive graphics and stores the means and standard deviations of each 15-sec data epoch on floppy disk. This software was designed on a Digital PRO380 microcomputer and used version 2.0 of P/OS, with (minimally) a 4-channel 16-bit analog/digital (A/D) converter. Applications software is written in FORTRAN 77, and uses Digital's Pro-Tool Kit Real Time Interface Library, CORE Graphic Library, and laboratory routines. Source code can be readily modified to accommodate alternative detection, A/D conversion and interactive graphics. The object code utilizing overlays and multitasking has a maximum of 50 Kbytes.

Combining Open-Source Packages for Planetary Exploration

NASA Astrophysics Data System (ADS)

Schmidt, Albrecht; Grieger, Björn; Völk, Stefan

2015-04-01

The science planning of the ESA Rosetta mission has presented challenges which were addressed with combining various open-source software packages, such as the SPICE toolkit, the Python language and the Web graphics library three.js. The challenge was to compute certain parameters from a pool of trajectories and (possible) attitudes to describe the behaviour of the spacecraft. To be able to do this declaratively and efficiently, a C library was implemented that allows to interface the SPICE toolkit for geometrical computations from the Python language and process as much data as possible during one subroutine call. To minimise the lines of code one has to write special care was taken to ensure that the bindings were idiomatic and thus integrate well into the Python language and ecosystem. When done well, this very much simplifies the structure of the code and facilitates the testing for correctness by automatic test suites and visual inspections. For rapid visualisation and confirmation of correctness of results, the geometries were visualised with the three.js library, a popular Javascript library for displaying three-dimensional graphics in a Web browser. Programmatically, this was achieved by generating data files from SPICE sources that were included into templated HTML and displayed by a browser, thus made easily accessible to interested parties at large. As feedback came and new ideas were to be explored, the authors benefited greatly from the design of the Python-to-SPICE library which allowed the expression of algorithms to be concise and easier to communicate. In summary, by combining several well-established open-source tools, we were able to put together a flexible computation and visualisation environment that helped communicate and build confidence in planning ideas.

MzJava: An open source library for mass spectrometry data processing.

PubMed

Horlacher, Oliver; Nikitin, Frederic; Alocci, Davide; Mariethoz, Julien; Müller, Markus; Lisacek, Frederique

2015-11-03

Mass spectrometry (MS) is a widely used and evolving technique for the high-throughput identification of molecules in biological samples. The need for sharing and reuse of code among bioinformaticians working with MS data prompted the design and implementation of MzJava, an open-source Java Application Programming Interface (API) for MS related data processing. MzJava provides data structures and algorithms for representing and processing mass spectra and their associated biological molecules, such as metabolites, glycans and peptides. MzJava includes functionality to perform mass calculation, peak processing (e.g. centroiding, filtering, transforming), spectrum alignment and clustering, protein digestion, fragmentation of peptides and glycans as well as scoring functions for spectrum-spectrum and peptide/glycan-spectrum matches. For data import and export MzJava implements readers and writers for commonly used data formats. For many classes support for the Hadoop MapReduce (hadoop.apache.org) and Apache Spark (spark.apache.org) frameworks for cluster computing was implemented. The library has been developed applying best practices of software engineering. To ensure that MzJava contains code that is correct and easy to use the library's API was carefully designed and thoroughly tested. MzJava is an open-source project distributed under the AGPL v3.0 licence. MzJava requires Java 1.7 or higher. Binaries, source code and documentation can be downloaded from http://mzjava.expasy.org and https://bitbucket.org/sib-pig/mzjava. This article is part of a Special Issue entitled: Computational Proteomics. Copyright © 2015 Elsevier B.V. All rights reserved.

PARAVT: Parallel Voronoi tessellation code

NASA Astrophysics Data System (ADS)

González, R. E.

2016-10-01

In this study, we present a new open source code for massive parallel computation of Voronoi tessellations (VT hereafter) in large data sets. The code is focused for astrophysical purposes where VT densities and neighbors are widely used. There are several serial Voronoi tessellation codes, however no open source and parallel implementations are available to handle the large number of particles/galaxies in current N-body simulations and sky surveys. Parallelization is implemented under MPI and VT using Qhull library. Domain decomposition takes into account consistent boundary computation between tasks, and includes periodic conditions. In addition, the code computes neighbors list, Voronoi density, Voronoi cell volume, density gradient for each particle, and densities on a regular grid. Code implementation and user guide are publicly available at https://github.com/regonzar/paravt.

PuLSE: Quality control and quantification of peptide sequences explored by phage display libraries.

PubMed

Shave, Steven; Mann, Stefan; Koszela, Joanna; Kerr, Alastair; Auer, Manfred

2018-01-01

The design of highly diverse phage display libraries is based on assumption that DNA bases are incorporated at similar rates within the randomized sequence. As library complexity increases and expected copy numbers of unique sequences decrease, the exploration of library space becomes sparser and the presence of truly random sequences becomes critical. We present the program PuLSE (Phage Library Sequence Evaluation) as a tool for assessing randomness and therefore diversity of phage display libraries. PuLSE runs on a collection of sequence reads in the fastq file format and generates tables profiling the library in terms of unique DNA sequence counts and positions, translated peptide sequences, and normalized 'expected' occurrences from base to residue codon frequencies. The output allows at-a-glance quantitative quality control of a phage library in terms of sequence coverage both at the DNA base and translated protein residue level, which has been missing from toolsets and literature. The open source program PuLSE is available in two formats, a C++ source code package for compilation and integration into existing bioinformatics pipelines and precompiled binaries for ease of use.

Cytoscape.js: a graph theory library for visualisation and analysis.

PubMed

Franz, Max; Lopes, Christian T; Huck, Gerardo; Dong, Yue; Sumer, Onur; Bader, Gary D

2016-01-15

Cytoscape.js is an open-source JavaScript-based graph library. Its most common use case is as a visualization software component, so it can be used to render interactive graphs in a web browser. It also can be used in a headless manner, useful for graph operations on a server, such as Node.js. Cytoscape.js is implemented in JavaScript. Documentation, downloads and source code are available at http://js.cytoscape.org. gary.bader@utoronto.ca. © The Author 2015. Published by Oxford University Press.

GRACKLE: a chemistry and cooling library for astrophysics

NASA Astrophysics Data System (ADS)

Smith, Britton D.; Bryan, Greg L.; Glover, Simon C. O.; Goldbaum, Nathan J.; Turk, Matthew J.; Regan, John; Wise, John H.; Schive, Hsi-Yu; Abel, Tom; Emerick, Andrew; O'Shea, Brian W.; Anninos, Peter; Hummels, Cameron B.; Khochfar, Sadegh

2017-04-01

We present the GRACKLE chemistry and cooling library for astrophysical simulations and models. GRACKLE provides a treatment of non-equilibrium primordial chemistry and cooling for H, D and He species, including H2 formation on dust grains; tabulated primordial and metal cooling; multiple ultraviolet background models; and support for radiation transfer and arbitrary heat sources. The library has an easily implementable interface for simulation codes written in C, C++ and FORTRAN as well as a PYTHON interface with added convenience functions for semi-analytical models. As an open-source project, GRACKLE provides a community resource for accessing and disseminating astrochemical data and numerical methods. We present the full details of the core functionality, the simulation and PYTHON interfaces, testing infrastructure, performance and range of applicability. GRACKLE is a fully open-source project and new contributions are welcome.

JSC document index

NASA Technical Reports Server (NTRS)

1988-01-01

The Johnson Space Center (JSC) document index is intended to provide a single source listing of all published JSC-numbered documents their authors, and the designated offices of prime responsibility (OPR's) by mail code at the time of publication. The index contains documents which have been received and processed by the JSC Technical Library as of January 13, 1988. Other JSC-numbered documents which are controlled but not available through the JSC Library are also listed.

CORALINA: a universal method for the generation of gRNA libraries for CRISPR-based screening.

PubMed

Köferle, Anna; Worf, Karolina; Breunig, Christopher; Baumann, Valentin; Herrero, Javier; Wiesbeck, Maximilian; Hutter, Lukas H; Götz, Magdalena; Fuchs, Christiane; Beck, Stephan; Stricker, Stefan H

2016-11-14

The bacterial CRISPR system is fast becoming the most popular genetic and epigenetic engineering tool due to its universal applicability and adaptability. The desire to deploy CRISPR-based methods in a large variety of species and contexts has created an urgent need for the development of easy, time- and cost-effective methods enabling large-scale screening approaches. Here we describe CORALINA (comprehensive gRNA library generation through controlled nuclease activity), a method for the generation of comprehensive gRNA libraries for CRISPR-based screens. CORALINA gRNA libraries can be derived from any source of DNA without the need of complex oligonucleotide synthesis. We show the utility of CORALINA for human and mouse genomic DNA, its reproducibility in covering the most relevant genomic features including regulatory, coding and non-coding sequences and confirm the functionality of CORALINA generated gRNAs. The simplicity and cost-effectiveness make CORALINA suitable for any experimental system. The unprecedented sequence complexities obtainable with CORALINA libraries are a necessary pre-requisite for less biased large scale genomic and epigenomic screens.

Neutron Capture Gamma-Ray Libraries for Nuclear Applications

NASA Astrophysics Data System (ADS)

Sleaford, B. W.; Firestone, R. B.; Summers, N.; Escher, J.; Hurst, A.; Krticka, M.; Basunia, S.; Molnar, G.; Belgya, T.; Revay, Z.; Choi, H. D.

2011-06-01

The neutron capture reaction is useful in identifying and analyzing the gamma-ray spectrum from an unknown assembly as it gives unambiguous information on its composition. This can be done passively or actively where an external neutron source is used to probe an unknown assembly. There are known capture gamma-ray data gaps in the ENDF libraries used by transport codes for various nuclear applications. The Evaluated Gamma-ray Activation file (EGAF) is a new thermal neutron capture database of discrete line spectra and cross sections for over 260 isotopes that was developed as part of an IAEA Coordinated Research Project. EGAF is being used to improve the capture gamma production in ENDF libraries. For medium to heavy nuclei the quasi continuum contribution to the gamma cascades is not experimentally resolved. The continuum contains up to 90% of all the decay energy and is modeled here with the statistical nuclear structure code DICEBOX. This code also provides a consistency check of the level scheme nuclear structure evaluation. The calculated continuum is of sufficient accuracy to include in the ENDF libraries. This analysis also determines new total thermal capture cross sections and provides an improved RIPL database. For higher energy neutron capture there is less experimental data available making benchmarking of the modeling codes more difficult. We are investigating the capture spectra from higher energy neutrons experimentally using surrogate reactions and modeling this with Hauser-Feshbach codes. This can then be used to benchmark CASINO, a version of DICEBOX modified for neutron capture at higher energy. This can be used to simulate spectra from neutron capture at incident neutron energies up to 20 MeV to improve the gamma-ray spectrum in neutron data libraries used for transport modeling of unknown assemblies.

Coupled Physics Environment (CouPE) library - Design, Implementation, and Release

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahadevan, Vijay S.

Over several years, high fidelity, validated mono-­physics solvers with proven scalability on peta-­scale architectures have been developed independently. Based on a unified component-­based architecture, these existing codes can be coupled with a unified mesh-­data backplane and a flexible coupling-­strategy-­based driver suite to produce a viable tool for analysts. In this report, we present details on the design decisions and developments on CouPE, an acronym that stands for Coupled Physics Environment that orchestrates a coupled physics solver through the interfaces exposed by MOAB array-­based unstructured mesh, both of which are part of SIGMA (Scalable Interfaces for Geometry and Mesh-­Based Applications) toolkit.more » The SIGMA toolkit contains libraries that enable scalable geometry and unstructured mesh creation and handling in a memory and computationally efficient implementation. The CouPE version being prepared for a full open-­source release along with updated documentation will contain several useful examples that will enable users to start developing their applications natively using the native MOAB mesh and couple their models to existing physics applications to analyze and solve real world problems of interest. An integrated multi-­physics simulation capability for the design and analysis of current and future nuclear reactor models is also being investigated as part of the NEAMS RPL, to tightly couple neutron transport, thermal-­hydraulics and structural mechanics physics under the SHARP framework. This report summarizes the efforts that have been invested in CouPE to bring together several existing physics applications namely PROTEUS (neutron transport code), Nek5000 (computational fluid-dynamics code) and Diablo (structural mechanics code). The goal of the SHARP framework is to perform fully resolved coupled physics analysis of a reactor on heterogeneous geometry, in order to reduce the overall numerical uncertainty while leveraging available computational resources. The design of CouPE along with motivations that led to implementation choices are also discussed. The first release of the library will be different from the current version of the code that integrates the components in SHARP and explanation on the need for forking the source base will also be provided. Enhancements in the functionality and improved user guides will be available as part of the release. CouPE v0.1 is scheduled for an open-­source release in December 2014 along with SIGMA v1.1 components that provide support for language-agnostic mesh loading, traversal and query interfaces along with scalable solution transfer of fields between different physics codes. The coupling methodology and software interfaces of the library are presented, along with verification studies on two representative fast sodium-­cooled reactor demonstration problems to prove the usability of the CouPE library.« less

Uni10: an open-source library for tensor network algorithms

NASA Astrophysics Data System (ADS)

Kao, Ying-Jer; Hsieh, Yun-Da; Chen, Pochung

2015-09-01

We present an object-oriented open-source library for developing tensor network algorithms written in C++ called Uni10. With Uni10, users can build a symmetric tensor from a collection of bonds, while the bonds are constructed from a list of quantum numbers associated with different quantum states. It is easy to label and permute the indices of the tensors and access a block associated with a particular quantum number. Furthermore a network class is used to describe arbitrary tensor network structure and to perform network contractions efficiently. We give an overview of the basic structure of the library and the hierarchy of the classes. We present examples of the construction of a spin-1 Heisenberg Hamiltonian and the implementation of the tensor renormalization group algorithm to illustrate the basic usage of the library. The library described here is particularly well suited to explore and fast prototype novel tensor network algorithms and to implement highly efficient codes for existing algorithms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sublet, J.-Ch., E-mail: jean-christophe.sublet@ukaea.uk; Eastwood, J.W.; Morgan, J.G.

Fispact-II is a code system and library database for modelling activation-transmutation processes, depletion-burn-up, time dependent inventory and radiation damage source terms caused by nuclear reactions and decays. The Fispact-II code, written in object-style Fortran, follows the evolution of material irradiated by neutrons, alphas, gammas, protons, or deuterons, and provides a wide range of derived radiological output quantities to satisfy most needs for nuclear applications. It can be used with any ENDF-compliant group library data for nuclear reactions, particle-induced and spontaneous fission yields, and radioactive decay (including but not limited to TENDL-2015, ENDF/B-VII.1, JEFF-3.2, JENDL-4.0u, CENDL-3.1 processed into fine-group-structure files, GEFY-5.2more » and UKDD-16), as well as resolved and unresolved resonance range probability tables for self-shielding corrections and updated radiological hazard indices. The code has many novel features including: extension of the energy range up to 1 GeV; additional neutron physics including self-shielding effects, temperature dependence, thin and thick target yields; pathway analysis; and sensitivity and uncertainty quantification and propagation using full covariance data. The latest ENDF libraries such as TENDL encompass thousands of target isotopes. Nuclear data libraries for Fispact-II are prepared from these using processing codes PREPRO, NJOY and CALENDF. These data include resonance parameters, cross sections with covariances, probability tables in the resonance ranges, PKA spectra, kerma, dpa, gas and radionuclide production and energy-dependent fission yields, supplemented with all 27 decay types. All such data for the five most important incident particles are provided in evaluated data tables. The Fispact-II simulation software is described in detail in this paper, together with the nuclear data libraries. The Fispact-II system also includes several utility programs for code-use optimisation, visualisation and production of secondary radiological quantities. Included in the paper are summaries of results from the suite of verification and validation reports available with the code.« less

FISPACT-II: An Advanced Simulation System for Activation, Transmutation and Material Modelling

NASA Astrophysics Data System (ADS)

Sublet, J.-Ch.; Eastwood, J. W.; Morgan, J. G.; Gilbert, M. R.; Fleming, M.; Arter, W.

2017-01-01

Fispact-II is a code system and library database for modelling activation-transmutation processes, depletion-burn-up, time dependent inventory and radiation damage source terms caused by nuclear reactions and decays. The Fispact-II code, written in object-style Fortran, follows the evolution of material irradiated by neutrons, alphas, gammas, protons, or deuterons, and provides a wide range of derived radiological output quantities to satisfy most needs for nuclear applications. It can be used with any ENDF-compliant group library data for nuclear reactions, particle-induced and spontaneous fission yields, and radioactive decay (including but not limited to TENDL-2015, ENDF/B-VII.1, JEFF-3.2, JENDL-4.0u, CENDL-3.1 processed into fine-group-structure files, GEFY-5.2 and UKDD-16), as well as resolved and unresolved resonance range probability tables for self-shielding corrections and updated radiological hazard indices. The code has many novel features including: extension of the energy range up to 1 GeV; additional neutron physics including self-shielding effects, temperature dependence, thin and thick target yields; pathway analysis; and sensitivity and uncertainty quantification and propagation using full covariance data. The latest ENDF libraries such as TENDL encompass thousands of target isotopes. Nuclear data libraries for Fispact-II are prepared from these using processing codes PREPRO, NJOY and CALENDF. These data include resonance parameters, cross sections with covariances, probability tables in the resonance ranges, PKA spectra, kerma, dpa, gas and radionuclide production and energy-dependent fission yields, supplemented with all 27 decay types. All such data for the five most important incident particles are provided in evaluated data tables. The Fispact-II simulation software is described in detail in this paper, together with the nuclear data libraries. The Fispact-II system also includes several utility programs for code-use optimisation, visualisation and production of secondary radiological quantities. Included in the paper are summaries of results from the suite of verification and validation reports available with the code.

CAMPAIGN: an open-source library of GPU-accelerated data clustering algorithms.

PubMed

Kohlhoff, Kai J; Sosnick, Marc H; Hsu, William T; Pande, Vijay S; Altman, Russ B

2011-08-15

Data clustering techniques are an essential component of a good data analysis toolbox. Many current bioinformatics applications are inherently compute-intense and work with very large datasets. Sequential algorithms are inadequate for providing the necessary performance. For this reason, we have created Clustering Algorithms for Massively Parallel Architectures, Including GPU Nodes (CAMPAIGN), a central resource for data clustering algorithms and tools that are implemented specifically for execution on massively parallel processing architectures. CAMPAIGN is a library of data clustering algorithms and tools, written in 'C for CUDA' for Nvidia GPUs. The library provides up to two orders of magnitude speed-up over respective CPU-based clustering algorithms and is intended as an open-source resource. New modules from the community will be accepted into the library and the layout of it is such that it can easily be extended to promising future platforms such as OpenCL. Releases of the CAMPAIGN library are freely available for download under the LGPL from https://simtk.org/home/campaign. Source code can also be obtained through anonymous subversion access as described on https://simtk.org/scm/?group_id=453. kjk33@cantab.net.

Sirepo - Warp

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagler, Robert; Moeller, Paul

Sirepo is an open source framework for cloud computing. The graphical user interface (GUI) for Sirepo, also known as the client, executes in any HTML5 compliant web browser on any computing platform, including tablets. The client is built in JavaScript, making use of the following open source libraries: Bootstrap, which is fundamental for cross-platform web applications; AngularJS, which provides a model–view–controller (MVC) architecture and GUI components; and D3.js, which provides interactive plots and data-driven transformations. The Sirepo server is built on the following Python technologies: Flask, which is a lightweight framework for web development; Jin-ja, which is a secure andmore » widely used templating language; and Werkzeug, a utility library that is compliant with the WSGI standard. We use Nginx as the HTTP server and proxy, which provides a scalable event-driven architecture. The physics codes supported by Sirepo execute inside a Docker container. One of the codes supported by Sirepo is Warp. Warp is a particle-in-cell (PIC) code de-signed to simulate high-intensity charged particle beams and plasmas in both the electrostatic and electromagnetic regimes, with a wide variety of integrated physics models and diagnostics. At pre-sent, Sirepo supports a small subset of Warp’s capabilities. Warp is open source and is part of the Berkeley Lab Accelerator Simulation Toolkit.« less

Numerical implementation and oceanographic application of the thermodynamic potentials of water, vapour, ice, seawater and air - Part 2: The library routines

NASA Astrophysics Data System (ADS)

Wright, D. G.; Feistel, R.; Reissmann, J. H.; Miyagawa, K.; Jackett, D. R.; Wagner, W.; Overhoff, U.; Guder, C.; Feistel, A.; Marion, G. M.

2010-03-01

The SCOR/IAPSO1 Working Group 127 on Thermodynamics and Equation of State of Seawater has prepared recommendations for new methods and algorithms for numerical estimation of the thermophysical properties of seawater. As an outcome of this work, a new International Thermodynamic Equation of Seawater (TEOS-10) was endorsed by IOC/UNESCO2 in June 2009 as the official replacement and extension of the 1980 International Equation of State, EOS-80. As part of this new standard a source code package has been prepared that is now made freely available to users via the World Wide Web. This package includes two libraries referred to as the SIA (Sea-Ice-Air) library and the GSW (Gibbs SeaWater) library. Information on the GSW library may be found on the TEOS-10 web site (http://www.TEOS-10.org). This publication provides an introduction to the SIA library which contains routines to calculate various thermodynamic properties as discussed in the companion paper. The SIA library is very comprehensive, including routines to deal with fluid water, ice, seawater and humid air as well as equilibrium states involving various combinations of these, with equivalent code developed in different languages. The code is hierachically structured in modules that support (i) almost unlimited extension with respect to additional properties or relations, (ii) an extraction of self-contained sub-libraries, (iii) separate updating of the empirical thermodynamic potentials, and (iv) code verification on different platforms and between different languages. Error trapping is implemented to identify when one or more of the primary routines are accessed significantly beyond their established range of validity. The initial version of the SIA library is available in Visual Basic and FORTRAN as a supplement to this publication and updates will be maintained on the TEOS-10 web site. 1 SCOR/IAPSO: Scientific Committee on Oceanic Research/International Association for the Physical Sciences of the Oceans 2 IOC/UNESCO: Intergovernmental Oceanographic Commission/United Nations Educational, Scientific and Cultural Organization

Numerical implementation and oceanographic application of the thermodynamic potentials of liquid water, water vapour, ice, seawater and humid air - Part 2: The library routines

NASA Astrophysics Data System (ADS)

Wright, D. G.; Feistel, R.; Reissmann, J. H.; Miyagawa, K.; Jackett, D. R.; Wagner, W.; Overhoff, U.; Guder, C.; Feistel, A.; Marion, G. M.

2010-07-01

The SCOR/IAPSO1 Working Group 127 on Thermodynamics and Equation of State of Seawater has prepared recommendations for new methods and algorithms for numerical estimation of the the thermophysical properties of seawater. As an outcome of this work, a new International Thermodynamic Equation of Seawater (TEOS-10) was endorsed by IOC/UNESCO2 in June 2009 as the official replacement and extension of the 1980 International Equation of State, EOS-80. As part of this new standard a source code package has been prepared that is now made freely available to users via the World Wide Web. This package includes two libraries referred to as the SIA (Sea-Ice-Air) library and the GSW (Gibbs SeaWater) library. Information on the GSW library may be found on the TEOS-10 web site (http://www.TEOS-10.org). This publication provides an introduction to the SIA library which contains routines to calculate various thermodynamic properties as discussed in the companion paper. The SIA library is very comprehensive, including routines to deal with fluid water, ice, seawater and humid air as well as equilibrium states involving various combinations of these, with equivalent code developed in different languages. The code is hierachically structured in modules that support (i) almost unlimited extension with respect to additional properties or relations, (ii) an extraction of self-contained sub-libraries, (iii) separate updating of the empirical thermodynamic potentials, and (iv) code verification on different platforms and between different languages. Error trapping is implemented to identify when one or more of the primary routines are accessed significantly beyond their established range of validity. The initial version of the SIA library is available in Visual Basic and FORTRAN as a supplement to this publication and updates will be maintained on the TEOS-10 web site. 1SCOR/IAPSO: Scientific Committee on Oceanic Research/International Association for the Physical Sciences of the Oceans 2IOC/UNESCO: Intergovernmental Oceanographic Commission/United Nations Educational, Scientific and Cultural Organization

Framework GRASP: routine library for optimize processing of aerosol remote sensing observation

NASA Astrophysics Data System (ADS)

Fuertes, David; Torres, Benjamin; Dubovik, Oleg; Litvinov, Pavel; Lapyonok, Tatyana; Ducos, Fabrice; Aspetsberger, Michael; Federspiel, Christian

The present the development of a Framework for the Generalized Retrieval of Aerosol and Surface Properties (GRASP) developed by Dubovik et al., (2011). The framework is a source code project that attempts to strengthen the value of the GRASP inversion algorithm by transforming it into a library that will be used later for a group of customized application modules. The functions of the independent modules include the managing of the configuration of the code execution, as well as preparation of the input and output. The framework provides a number of advantages in utilization of the code. First, it implements loading data to the core of the scientific code directly from memory without passing through intermediary files on disk. Second, the framework allows consecutive use of the inversion code without the re-initiation of the core routine when new input is received. These features are essential for optimizing performance of the data production in processing of large observation sets, such as satellite images by the GRASP. Furthermore, the framework is a very convenient tool for further development, because this open-source platform is easily extended for implementing new features. For example, it could accommodate loading of raw data directly onto the inversion code from a specific instrument not included in default settings of the software. Finally, it will be demonstrated that from the user point of view, the framework provides a flexible, powerful and informative configuration system.

Alpaca (Lama pacos) as a convenient source of recombinant camelid heavy chain antibodies (VHHs)

PubMed Central

Maass, David R.; Sepulveda, Jorge; Pernthaner, Anton; Shoemaker, Charles B.

2007-01-01

Recombinant single domain antibody fragments (VHHs) that derive from the unusual camelid heavy chain only IgG class (HCAbs) have many favourable properties compared with single-chain antibodies prepared from conventional IgG. As a result, VHHs have become widely used as binding reagents and are beginning to show potential as therapeutic agents. To date, the source of VHH genetic material has been camels and llamas despite their large size and limited availability. Here we demonstrate that the smaller, more tractable and widely available alpaca is an excellent source of VHH coding DNA. Alpaca sera IgG consists of about 50% HCAbs, mostly of the short-hinge variety. Sequencing of DNA encoding more than 50 random VHH and hinge domains permitted the design of PCR primers that will amplify virtually all alpaca VHH coding DNAs for phage display library construction. Alpacas were immunized with ovine tumour necrosis factor α (TNFα) and a VHH phage display library was prepared from a lymph node that drains the sites of immunizations and successfully employed in the isolation of VHHs that bind and neutralize ovine TNFα. PMID:17568607

ROSE Version 1.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quinlan, D.; Yi, Q.; Buduc, R.

2005-02-17

ROSE is an object-oriented software infrastructure for source-to-source translation that provides an interface for programmers to write their own specialized translators for optimizing scientific applications. ROSE is a part of current research on telescoping languages, which provides optimizations of the use of libraries in scientific applications. ROSE defines approaches to extend the optimization techniques, common in well defined languages, to the optimization of scientific applications using well defined libraries. ROSE includes a rich set of tools for generating customized transformations to support optimization of applications codes. We currently support full C and C++ (including template instantiation etc.), with Fortran 90more » support under development as part of a collaboration and contract with Rice to use their version of the open source Open64 F90 front-end. ROSE represents an attempt to define an open compiler infrastructure to handle the full complexity of full scale DOE applications codes using the languages common to scientific computing within DOE. We expect that such an infrastructure will also be useful for the development of numerous tools that may then realistically expect to work on DOE full scale applications.« less

Construction of Hierarchical Models for Fluid Dynamics in Earth and Planetary Sciences : DCMODEL project

NASA Astrophysics Data System (ADS)

Takahashi, Y. O.; Takehiro, S.; Sugiyama, K.; Odaka, M.; Ishiwatari, M.; Sasaki, Y.; Nishizawa, S.; Ishioka, K.; Nakajima, K.; Hayashi, Y.

2012-12-01

Toward the understanding of fluid motions of planetary atmospheres and planetary interiors by performing multiple numerical experiments with multiple models, we are now proceeding ``dcmodel project'', where a series of hierarchical numerical models with various complexity is developed and maintained. In ``dcmodel project'', a series of the numerical models are developed taking care of the following points: 1) a common ``style'' of program codes assuring readability of the software, 2) open source codes of the models to the public, 3) scalability of the models assuring execution on various scales of computational resources, 4) stressing the importance of documentation and presenting a method for writing reference manuals. The lineup of the models and utility programs of the project is as follows: Gtool5, ISPACK/SPML, SPMODEL, Deepconv, Dcpam, and Rdoc-f95. In the followings, features of each component are briefly described. Gtool5 (Ishiwatari et al., 2012) is a Fortran90 library, which provides data input/output interfaces and various utilities commonly used in the models of dcmodel project. A self-descriptive data format netCDF is adopted as a IO format of Gtool5. The interfaces of gtool5 library can reduce the number of operation steps for the data IO in the program code of the models compared with the interfaces of the raw netCDF library. Further, by use of gtool5 library, procedures for data IO and addition of metadata for post-processing can be easily implemented in the program codes in a consolidated form independent of the size and complexity of the models. ``ISPACK'' is the spectral transformation library and ``SPML (SPMODEL library)'' (Takehiro et al., 2006) is its wrapper library. Most prominent feature of SPML is a series of array-handling functions with systematic function naming rules, and this enables us to write codes with a form which is easily deduced from the mathematical expressions of the governing equations. ``SPMODEL'' (Takehiro et al., 2006) is a collection of various sample programs using ``SPML''. These sample programs provide the basekit for simple numerical experiments of geophysical fluid dynamics. For example, SPMODEL includes 1-dimensional KdV equation model, 2-dimensional barotropic, shallow water, Boussinesq models, 3-dimensional MHD dynamo models in rotating spherical shells. These models are written in the common style in harmony with SPML functions. ``Deepconv'' (Sugiyama et al., 2010) and ``Dcpam'' are a cloud resolving model and a general circulation model for the purpose of applications to the planetary atmospheres, respectively. ``Deepconv'' includes several physical processes appropriate for simulations of Jupiter and Mars atmospheres, while ``Dcpam'' does for simulations of Earth, Mars, and Venus-like atmospheres. ``Rdoc-f95'' is a automatic generator of reference manuals of Fortran90/95 programs, which is an extension of ruby documentation tool kit ``rdoc''. It analyzes dependency of modules, functions, and subroutines in the multiple program source codes. At the same time, it can list up the namelist variables in the programs.

SU-G-BRB-02: An Open-Source Software Analysis Library for Linear Accelerator Quality Assurance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerns, J; Yaldo, D

Purpose: Routine linac quality assurance (QA) tests have become complex enough to require automation of most test analyses. A new data analysis software library was built that allows physicists to automate routine linear accelerator quality assurance tests. The package is open source, code tested, and benchmarked. Methods: Images and data were generated on a TrueBeam linac for the following routine QA tests: VMAT, starshot, CBCT, machine logs, Winston Lutz, and picket fence. The analysis library was built using the general programming language Python. Each test was analyzed with the library algorithms and compared to manual measurements taken at the timemore » of acquisition. Results: VMAT QA results agreed within 0.1% between the library and manual measurements. Machine logs (dynalogs & trajectory logs) were successfully parsed; mechanical axis positions were verified for accuracy and MLC fluence agreed well with EPID measurements. CBCT QA measurements were within 10 HU and 0.2mm where applicable. Winston Lutz isocenter size measurements were within 0.2mm of TrueBeam’s Machine Performance Check. Starshot analysis was within 0.2mm of the Winston Lutz results for the same conditions. Picket fence images with and without a known error showed that the library was capable of detecting MLC offsets within 0.02mm. Conclusion: A new routine QA software library has been benchmarked and is available for use by the community. The library is open-source and extensible for use in larger systems.« less

California Library Laws. 1977.

ERIC Educational Resources Information Center

Silver, Cy H.

This document contains selections from the California Administrative Code, Education Code, Government Code, and others relating to public libraries, county law libraries and the State Library. The first section presents legal developments in California from 1974 to 1976 which are of interest to librarians. Laws and regulations are presented under…

PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association

PubMed Central

Ma, Jian; Casey, Cameron P.; Zheng, Xueyun; Ibrahim, Yehia M.; Wilkins, Christopher S.; Renslow, Ryan S.; Thomas, Dennis G.; Payne, Samuel H.; Monroe, Matthew E.; Smith, Richard D.; Teeguarden, Justin G.; Baker, Erin S.; Metz, Thomas O.

2017-01-01

Abstract Motivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses. Results: We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software. Availability and implementation: PIXiE is an open-source tool, freely available on Github. The documentation, source code of the software, and a GUI can be found at https://github.com/PNNL-Comp-Mass-Spec/PIXiE and the source code of the backend workflow library used by PIXiE can be found at https://github.com/PNNL-Comp-Mass-Spec/IMS-Informed-Library. Contact: erin.baker@pnnl.gov or thomas.metz@pnnl.gov Supplementary information: Supplementary data are available at Bioinformatics online. PMID:28505286

PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.

PubMed

Ma, Jian; Casey, Cameron P; Zheng, Xueyun; Ibrahim, Yehia M; Wilkins, Christopher S; Renslow, Ryan S; Thomas, Dennis G; Payne, Samuel H; Monroe, Matthew E; Smith, Richard D; Teeguarden, Justin G; Baker, Erin S; Metz, Thomas O

2017-09-01

Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses. We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software. PIXiE is an open-source tool, freely available on Github. The documentation, source code of the software, and a GUI can be found at https://github.com/PNNL-Comp-Mass-Spec/PIXiE and the source code of the backend workflow library used by PIXiE can be found at https://github.com/PNNL-Comp-Mass-Spec/IMS-Informed-Library . erin.baker@pnnl.gov or thomas.metz@pnnl.gov. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Methodology for fast detection of false sharing in threaded scientific codes

DOEpatents

Chung, I-Hsin; Cong, Guojing; Murata, Hiroki; Negishi, Yasushi; Wen, Hui-Fang

2014-11-25

A profiling tool identifies a code region with a false sharing potential. A static analysis tool classifies variables and arrays in the identified code region. A mapping detection library correlates memory access instructions in the identified code region with variables and arrays in the identified code region while a processor is running the identified code region. The mapping detection library identifies one or more instructions at risk, in the identified code region, which are subject to an analysis by a false sharing detection library. A false sharing detection library performs a run-time analysis of the one or more instructions at risk while the processor is re-running the identified code region. The false sharing detection library determines, based on the performed run-time analysis, whether two different portions of the cache memory line are accessed by the generated binary code.

EnviroDIY ModularSensors: A Library to give Environmental Sensors a Common Interface of Functions for use with Arduino-Compatible Dataloggers

NASA Astrophysics Data System (ADS)

Aufdenkampe, A. K.; Damiano, S. G.; Hicks, S.; Horsburgh, J. S.

2017-12-01

EnviroDIY is a community for do-it-yourself environmental science and monitoring (https://envirodiy.org), largely focused on sharing ideas for developing Arduino-compatible open-source sensor stations, similar to the EnviroDIY Mayfly datalogger (http://envirodiy.org/mayfly/). Here we present the ModularSensors Arduino code library (https://github.com/EnviroDIY/ModularSensors), deisigned to give all sensors and variables a common interface of functions and returns and to make it very easy to iterate through and log data from many sensors and variables. This library was written primarily for the EnviroDIY Mayfly, but we have begun to test it on other Arduino based boards. We will show the large number of developed sensor interfaces, and examples of using this library code to stream near real time data to the new EnviroDIY Water Quality Data Portal (http://data.envirodiy.org/), a data and software system based on the Observations Data Model v2 (http://www.odm2.org).

KAOS/LIB-V: A library of nuclear response functions generated by KAOS-V code from ENDF/B-V and other data files

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farawila, Y.; Gohar, Y.; Maynard, C.

1989-04-01

KAOS/LIB-V: A library of processed nuclear responses for neutronics analyses of nuclear systems has been generated. The library was prepared using the KAOS-V code and nuclear data from ENDF/B-V. The library includes kerma (kinetic energy released in materials) factors and other nuclear response functions for all materials presently of interest in fusion and fission applications for 43 nonfissionable and 15 fissionable isotopes and elements. The nuclear response functions include gas production and tritium-breeding functions, and all important reaction cross sections. KAOS/LIB-V employs the VITAMIN-E weighting function and energy group structure of 174 neutron groups. Auxiliary nuclear data bases, e.g., themore » Japanese evaluated nuclear data library JENDL-2 were used as a source of isotopic cross sections when these data are not provided in ENDF/B-V files for a natural element. These are needed mainly to estimate average quantities such as effective Q-values for the natural element. This analysis of local energy deposition was instrumental in detecting and understanding energy balance deficiencies and other problems in the ENDF/B-V data. Pertinent information about the library and a graphical display of the main nuclear response functions for all materials in the library are given. 35 refs.« less

GNU Data Language (GDL) - a free and open-source implementation of IDL

NASA Astrophysics Data System (ADS)

Arabas, Sylwester; Schellens, Marc; Coulais, Alain; Gales, Joel; Messmer, Peter

2010-05-01

GNU Data Language (GDL) is developed with the aim of providing an open-source drop-in replacement for the ITTVIS's Interactive Data Language (IDL). It is free software developed by an international team of volunteers led by Marc Schellens - the project's founder (a list of contributors is available on the project's website). The development is hosted on SourceForge where GDL continuously ranks in the 99th percentile of most active projects. GDL with its library routines is designed as a tool for numerical data analysis and visualisation. As its proprietary counterparts (IDL and PV-WAVE), GDL is used particularly in geosciences and astronomy. GDL is dynamically-typed, vectorized and has object-oriented programming capabilities. The library routines handle numerical calculations, data visualisation, signal/image processing, interaction with host OS and data input/output. GDL supports several data formats such as netCDF, HDF4, HDF5, GRIB, PNG, TIFF, DICOM, etc. Graphical output is handled by X11, PostScript, SVG or z-buffer terminals, the last one allowing output to be saved in a variety of raster graphics formats. GDL is an incremental compiler with integrated debugging facilities. It is written in C++ using the ANTLR language-recognition framework. Most of the library routines are implemented as interfaces to open-source packages such as GNU Scientific Library, PLPlot, FFTW, ImageMagick, and others. GDL features a Python bridge (Python code can be called from GDL; GDL can be compiled as a Python module). Extensions to GDL can be written in C++, GDL, and Python. A number of open software libraries written in IDL, such as the NASA Astronomy Library, MPFIT, CMSVLIB and TeXtoIDL are fully or partially functional under GDL. Packaged versions of GDL are available for several Linux distributions and Mac OS X. The source code compiles on some other UNIX systems, including BSD and OpenSolaris. The presentation will cover the current status of the project, the key accomplishments, and the weaknesses - areas where contributions and users' feedback are welcome! While still being in beta-stage of development, GDL proved to be a useful tool for classroom work on data analysis. Its usage for teaching meteorological-data processing at the University of Warsaw will serve as an example.

PV_LIB Toolbox v. 1.3

DOE Office of Scientific and Technical Information (OSTI.GOV)

2015-12-09

PV_LIB comprises a library of Matlab? code for modeling photovoltaic (PV) systems. Included are functions to compute solar position and to estimate irradiance in the PV system's plane of array, cell temperature, PV module electrical output, and conversion from DC to AC power. Also included are functions that aid in determining parameters for module performance models from module characterization testing. PV_LIB is open source code primarily intended for research and academic purposes. All algorithms are documented in openly available literature with the appropriate references included in comments within the code.

PMIX_Ring patch for SLURM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moody, A. T.

2014-04-20

This code adds an implementation of PMIX_Ring to the existing PM12 Library in the SLURM open source software package (Simple Linux Utility for Resource Management). PMIX_Ring executes a particular communication pattern that is used to bootstrap connections between MPI processes in a parallel job.

Software Products - Naval Oceanography Portal

Science.gov Websites

section Advanced Search... Sections Home Time Earth Orientation Astronomy Meteorology Oceanography Ice You astronomy. Available as Fortran, C, or Python source code. Current version: 3.1 Software Products by Our computer or programmable calculator. Standards Of Fundamental Astronomy (SOFA) Libraries The International

What makes computational open source software libraries successful?

NASA Astrophysics Data System (ADS)

Bangerth, Wolfgang; Heister, Timo

2013-01-01

Software is the backbone of scientific computing. Yet, while we regularly publish detailed accounts about the results of scientific software, and while there is a general sense of which numerical methods work well, our community is largely unaware of best practices in writing the large-scale, open source scientific software upon which our discipline rests. This is particularly apparent in the commonly held view that writing successful software packages is largely the result of simply ‘being a good programmer’ when in fact there are many other factors involved, for example the social skill of community building. In this paper, we consider what we have found to be the necessary ingredients for successful scientific software projects and, in particular, for software libraries upon which the vast majority of scientific codes are built today. In particular, we discuss the roles of code, documentation, communities, project management and licenses. We also briefly comment on the impact on academic careers of engaging in software projects.

Chaste: An Open Source C++ Library for Computational Physiology and Biology

PubMed Central

Mirams, Gary R.; Arthurs, Christopher J.; Bernabeu, Miguel O.; Bordas, Rafel; Cooper, Jonathan; Corrias, Alberto; Davit, Yohan; Dunn, Sara-Jane; Fletcher, Alexander G.; Harvey, Daniel G.; Marsh, Megan E.; Osborne, James M.; Pathmanathan, Pras; Pitt-Francis, Joe; Southern, James; Zemzemi, Nejib; Gavaghan, David J.

2013-01-01

Chaste — Cancer, Heart And Soft Tissue Environment — is an open source C++ library for the computational simulation of mathematical models developed for physiology and biology. Code development has been driven by two initial applications: cardiac electrophysiology and cancer development. A large number of cardiac electrophysiology studies have been enabled and performed, including high-performance computational investigations of defibrillation on realistic human cardiac geometries. New models for the initiation and growth of tumours have been developed. In particular, cell-based simulations have provided novel insight into the role of stem cells in the colorectal crypt. Chaste is constantly evolving and is now being applied to a far wider range of problems. The code provides modules for handling common scientific computing components, such as meshes and solvers for ordinary and partial differential equations (ODEs/PDEs). Re-use of these components avoids the need for researchers to ‘re-invent the wheel’ with each new project, accelerating the rate of progress in new applications. Chaste is developed using industrially-derived techniques, in particular test-driven development, to ensure code quality, re-use and reliability. In this article we provide examples that illustrate the types of problems Chaste can be used to solve, which can be run on a desktop computer. We highlight some scientific studies that have used or are using Chaste, and the insights they have provided. The source code, both for specific releases and the development version, is available to download under an open source Berkeley Software Distribution (BSD) licence at http://www.cs.ox.ac.uk/chaste, together with details of a mailing list and links to documentation and tutorials. PMID:23516352

The tensor network theory library

NASA Astrophysics Data System (ADS)

Al-Assam, S.; Clark, S. R.; Jaksch, D.

2017-09-01

In this technical paper we introduce the tensor network theory (TNT) library—an open-source software project aimed at providing a platform for rapidly developing robust, easy to use and highly optimised code for TNT calculations. The objectives of this paper are (i) to give an overview of the structure of TNT library, and (ii) to help scientists decide whether to use the TNT library in their research. We show how to employ the TNT routines by giving examples of ground-state and dynamical calculations of one-dimensional bosonic lattice system. We also discuss different options for gaining access to the software available at www.tensornetworktheory.org.

Software to model AXAF image quality

NASA Technical Reports Server (NTRS)

Ahmad, Anees

1993-01-01

This draft final report describes the work performed under this delivery order from May 1992 through June 1993. The purpose of this contract was to enhance and develop an integrated optical performance modeling software for complex x-ray optical systems such as AXAF. The GRAZTRACE program developed by the MSFC Optical Systems Branch for modeling VETA-I was used as the starting baseline program. The original program was a large single file program and, therefore, could not be modified very efficiently. The original source code has been reorganized, and a 'Make Utility' has been written to update the original program. The new version of the source code consists of 36 small source files to make it easier for the code developer to manage and modify the program. A user library has also been built and a 'Makelib' utility has been furnished to update the library. With the user library, the users can easily access the GRAZTRACE source files and build a custom library. A user manual for the new version of GRAZTRACE has been compiled. The plotting capability for the 3-D point spread functions and contour plots has been provided in the GRAZTRACE using the graphics package DISPLAY. The Graphics emulator over the network has been set up for programming the graphics routine. The point spread function and the contour plot routines have also been modified to display the plot centroid, and to allow the user to specify the plot range, and the viewing angle options. A Command Mode version of GRAZTRACE has also been developed. More than 60 commands have been implemented in a Code-V like format. The functions covered in this version include data manipulation, performance evaluation, and inquiry and setting of internal parameters. The user manual for these commands has been formatted as in Code-V, showing the command syntax, synopsis, and options. An interactive on-line help system for the command mode has also been accomplished to allow the user to find valid commands, command syntax, and command function. A translation program has been written to convert FEA output from structural analysis to GRAZTRACE surface deformation file (.dfm file). The program can accept standard output files and list files from COSMOS/M and NASTRAN finite analysis programs. Some interactive options are also provided, such as Cartesian or cylindrical coordinate transformation, coordinate shift and scale, and axial length change. A computerized database for technical documents relating to the AXAF project has been established. Over 5000 technical documents have been entered into the master database. A user can now rapidly retrieve the desired documents relating to the AXAF project. The summary of the work performed under this contract is shown.

The Library Systems Act and Rules for Administering the Library Systems Act.

ERIC Educational Resources Information Center

Texas State Library, Austin. Library Development Div.

This document contains the Texas Library Systems Act and rules for administering the Library Systems Act. Specifically, it includes the following documents: Texas Library Systems Act; Summary of Codes;Texas Administrative Code: Service Complaints and Protest Procedure; Criteria For Texas Library System Membership; and Certification Requirements…

Amber Plug-In for Protein Shop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oliva, Ricardo

2004-05-10

The Amber Plug-in for ProteinShop has two main components: an AmberEngine library to compute the protein energy models, and a module to solve the energy minimization problem using an optimization algorithm in the OPTI-+ library. Together, these components allow the visualization of the protein folding process in ProteinShop. AmberEngine is a object-oriented library to compute molecular energies based on the Amber model. The main class is called ProteinEnergy. Its main interface methods are (1) "init" to initialize internal variables needed to compute the energy. (2) "eval" to evaluate the total energy given a vector of coordinates. Additional methods allow themore » user to evaluate the individual components of the energy model (bond, angle, dihedral, non-bonded-1-4, and non-bonded energies) and to obtain the energy of each individual atom. The Amber Engine library source code includes examples and test routines that illustrate the use of the library in stand alone programs. The energy minimization module uses the AmberEngine library and the nonlinear optimization library OPT++. OPT++ is open source software available under the GNU Lesser General Public License. The minimization module currently makes use of the LBFGS optimization algorithm in OPT++ to perform the energy minimization. Future releases may give the user a choice of other algorithms available in OPT++.« less

Massively parallel data processing for quantitative total flow imaging with optical coherence microscopy and tomography

NASA Astrophysics Data System (ADS)

Sylwestrzak, Marcin; Szlag, Daniel; Marchand, Paul J.; Kumar, Ashwin S.; Lasser, Theo

2017-08-01

We present an application of massively parallel processing of quantitative flow measurements data acquired using spectral optical coherence microscopy (SOCM). The need for massive signal processing of these particular datasets has been a major hurdle for many applications based on SOCM. In view of this difficulty, we implemented and adapted quantitative total flow estimation algorithms on graphics processing units (GPU) and achieved a 150 fold reduction in processing time when compared to a former CPU implementation. As SOCM constitutes the microscopy counterpart to spectral optical coherence tomography (SOCT), the developed processing procedure can be applied to both imaging modalities. We present the developed DLL library integrated in MATLAB (with an example) and have included the source code for adaptations and future improvements. Catalogue identifier: AFBT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPLv3 No. of lines in distributed program, including test data, etc.: 913552 No. of bytes in distributed program, including test data, etc.: 270876249 Distribution format: tar.gz Programming language: CUDA/C, MATLAB. Computer: Intel x64 CPU, GPU supporting CUDA technology. Operating system: 64-bit Windows 7 Professional. Has the code been vectorized or parallelized?: Yes, CPU code has been vectorized in MATLAB, CUDA code has been parallelized. RAM: Dependent on users parameters, typically between several gigabytes and several tens of gigabytes Classification: 6.5, 18. Nature of problem: Speed up of data processing in optical coherence microscopy Solution method: Utilization of GPU for massively parallel data processing Additional comments: Compiled DLL library with source code and documentation, example of utilization (MATLAB script with raw data) Running time: 1,8 s for one B-scan (150 × faster in comparison to the CPU data processing time)

Software Library: A Reusable Software Issue.

DTIC Science & Technology

1984-06-01

On reverse aide it neceeary aid Identify by block number) Software Library; Program Library; Reusability; Generator 20 ABSTRACT (Cmlnue on revere... Software Library. A particular example of the Software Library, the Program Library, is described as a prototype of a reusable library. A hierarchical... programming libraries are described. Finally, non code products in the Software Library are discussed. Accesson Fo NTIS R~jS DrrC TA Availability Codes 0

Approaches in highly parameterized inversion - PEST++, a Parameter ESTimation code optimized for large environmental models

USGS Publications Warehouse

Welter, David E.; Doherty, John E.; Hunt, Randall J.; Muffels, Christopher T.; Tonkin, Matthew J.; Schreuder, Willem A.

2012-01-01

An object-oriented parameter estimation code was developed to incorporate benefits of object-oriented programming techniques for solving large parameter estimation modeling problems. The code is written in C++ and is a formulation and expansion of the algorithms included in PEST, a widely used parameter estimation code written in Fortran. The new code is called PEST++ and is designed to lower the barriers of entry for users and developers while providing efficient algorithms that can accommodate large, highly parameterized problems. This effort has focused on (1) implementing the most popular features of PEST in a fashion that is easy for novice or experienced modelers to use and (2) creating a software design that is easy to extend; that is, this effort provides a documented object-oriented framework designed from the ground up to be modular and extensible. In addition, all PEST++ source code and its associated libraries, as well as the general run manager source code, have been integrated in the Microsoft Visual Studio® 2010 integrated development environment. The PEST++ code is designed to provide a foundation for an open-source development environment capable of producing robust and efficient parameter estimation tools for the environmental modeling community into the future.

Virtual shelves in a digital library: a framework for access to networked information sources.

PubMed

Patrick, T B; Springer, G K; Mitchell, J A; Sievert, M E

1995-01-01

Develop a framework for collections-based access to networked information sources that addresses the problem of location-dependent access to information sources. This framework uses a metaphor of a virtual shelf. A virtual shelf is a general-purpose server that is dedicated to a particular information subject class. The identifier of one of these servers identifies its subject class. Location-independent call numbers are assigned to information sources. Call numbers are based on standard vocabulary codes. The call numbers are first mapped to the location-independent identifiers of virtual shelves. When access to an information resource is required, a location directory provides a second mapping of these location-independent server identifiers to actual network locations. The framework has been implemented in two different systems. One system is based on the Open System Foundation/Distributed Computing Environment and the other is based on the World Wide Web. This framework applies in new ways traditional methods of library classification and cataloging. It is compatible with two traditional styles of selecting information searching and browsing. Traditional methods may be combined with new paradigms of information searching that will be able to take advantage of the special properties of digital information. Cooperation between the library-informational science community and the informatics community can provide a means for a continuing application of the knowledge and techniques of library science to the new problems of networked information sources.

High performance geospatial and climate data visualization using GeoJS

NASA Astrophysics Data System (ADS)

Chaudhary, A.; Beezley, J. D.

2015-12-01

GeoJS (https://github.com/OpenGeoscience/geojs) is an open-source library developed to support interactive scientific and geospatial visualization of climate and earth science datasets in a web environment. GeoJS has a convenient application programming interface (API) that enables users to harness the fast performance of WebGL and Canvas 2D APIs with sophisticated Scalable Vector Graphics (SVG) features in a consistent and convenient manner. We started the project in response to the need for an open-source JavaScript library that can combine traditional geographic information systems (GIS) and scientific visualization on the web. Many libraries, some of which are open source, support mapping or other GIS capabilities, but lack the features required to visualize scientific and other geospatial datasets. For instance, such libraries are not be capable of rendering climate plots from NetCDF files, and some libraries are limited in regards to geoinformatics (infovis in a geospatial environment). While libraries such as d3.js are extremely powerful for these kinds of plots, in order to integrate them into other GIS libraries, the construction of geoinformatics visualizations must be completed manually and separately, or the code must somehow be mixed in an unintuitive way.We developed GeoJS with the following motivations:• To create an open-source geovisualization and GIS library that combines scientific visualization with GIS and informatics• To develop an extensible library that can combine data from multiple sources and render them using multiple backends• To build a library that works well with existing scientific visualizations tools such as VTKWe have successfully deployed GeoJS-based applications for multiple domains across various projects. The ClimatePipes project funded by the Department of Energy, for example, used GeoJS to visualize NetCDF datasets from climate data archives. Other projects built visualizations using GeoJS for interactively exploring data and analysis regarding 1) the human trafficking domain, 2) New York City taxi drop-offs and pick-ups, and 3) the Ebola outbreak. GeoJS supports advanced visualization features such as picking and selecting, as well as clustering. It also supports 2D contour plots, vector plots, heat maps, and geospatial graphs.

BASKET on-board software library

NASA Astrophysics Data System (ADS)

Luntzer, Armin; Ottensamer, Roland; Kerschbaum, Franz

2014-07-01

The University of Vienna is a provider of on-board data processing software with focus on data compression, such as used on board the highly successful Herschel/PACS instrument, as well as in the small BRITE-Constellation fleet of cube-sats. Current contributions are made to CHEOPS, SAFARI and PLATO. The effort was taken to review the various functions developed for Herschel and provide a consolidated software library to facilitate the work for future missions. This library is a shopping basket of algorithms. Its contents are separated into four classes: auxiliary functions (e.g. circular buffers), preprocessing functions (e.g. for calibration), lossless data compression (arithmetic or Rice coding) and lossy reduction steps (ramp fitting etc.). The "BASKET" has all functionality that is needed to create an on-board data processing chain. All sources are written in C, supplemented by optimized versions in assembly, targeting popular CPU architectures for space applications. BASKET is open source and constantly growing

Software support for SBGN maps: SBGN-ML and LibSBGN.

PubMed

van Iersel, Martijn P; Villéger, Alice C; Czauderna, Tobias; Boyd, Sarah E; Bergmann, Frank T; Luna, Augustin; Demir, Emek; Sorokin, Anatoly; Dogrusoz, Ugur; Matsuoka, Yukiko; Funahashi, Akira; Aladjem, Mirit I; Mi, Huaiyu; Moodie, Stuart L; Kitano, Hiroaki; Le Novère, Nicolas; Schreiber, Falk

2012-08-01

LibSBGN is a software library for reading, writing and manipulating Systems Biology Graphical Notation (SBGN) maps stored using the recently developed SBGN-ML file format. The library (available in C++ and Java) makes it easy for developers to add SBGN support to their tools, whereas the file format facilitates the exchange of maps between compatible software applications. The library also supports validation of maps, which simplifies the task of ensuring compliance with the detailed SBGN specifications. With this effort we hope to increase the adoption of SBGN in bioinformatics tools, ultimately enabling more researchers to visualize biological knowledge in a precise and unambiguous manner. Milestone 2 was released in December 2011. Source code, example files and binaries are freely available under the terms of either the LGPL v2.1+ or Apache v2.0 open source licenses from http://libsbgn.sourceforge.net. sbgn-libsbgn@lists.sourceforge.net.

Digital Image Correlation Engine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, Dan; Crozier, Paul; Reu, Phil

DICe is an open source digital image correlation (DIC) tool intended for use as a module in an external application or as a standalone analysis code. It's primary capability is computing full-field displacements and strains from sequences of digital These images are typically of a material sample undergoing a materials characterization experiment, but DICe is also useful for other applications (for example, trajectory tracking). DICe is machine portable (Windows, Linux and Mac) and can be effectively deployed on a high performance computing platform. Capabilities from DICe can be invoked through a library interface, via source code integration of DICe classesmore » or through a graphical user interface.« less

CSlib, a library to couple codes via Client/Server messaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plimpton, Steve

The CSlib is a small, portable library which enables two (or more) independent simulation codes to be coupled, by exchanging messages with each other. Both codes link to the library when they are built, and can them communicate with each other as they run. The messages contain data or instructions that the two codes send back-and-forth to each other. The messaging can take place via files, sockets, or MPI. The latter is a standard distributed-memory message-passing library.

Ada Integrated Environment III Computer Program Development Specification. Volume III. Ada Optimizing Compiler.

DTIC Science & Technology

1981-12-01

file.library-unit{.subunit).SYMAP Statement Map: library-file. library-unit.subunit).SMAP Type Map: 1 ibrary.fi le. 1 ibrary-unit{.subunit). TMAP The library...generator SYMAP Symbol Map code generator SMAP Updated Statement Map code generator TMAP Type Map code generator A.3.5 The PUNIT Command The P UNIT...Core.Stmtmap) NAME Tmap (Core.Typemap) END Example A-3 Compiler Command Stream for the Code Generator Texas Instruments A-5 Ada Optimizing Compiler

Computational Fluids Domain Reduction to a Simplified Fluid Network

DTIC Science & Technology

2012-04-19

readily available read/ write software library. Code components from the open source projects OpenFoam and Paraview were explored for their adaptability...to the project. Both Paraview and OpenFoam read polyhedral mesh. OpenFoam does not read results data. Paraview actually allows for user “filters

EX6AFS: A data acquisition system for high-speed dispersive EXAFS measurements implemented using object-oriented programming techniques

NASA Astrophysics Data System (ADS)

Jennings, Guy; Lee, Peter L.

1995-02-01

In this paper we describe the design and implementation of a computerized data-acquisition system for high-speed energy-dispersive EXAFS experiments on the X6A beamline at the National Synchrotron Light Source. The acquisition system drives the stepper motors used to move the components of the experimental setup and controls the readout of the EXAFS spectra. The system runs on a Macintosh IIfx computer and is written entirely in the object-oriented language C++. Large segments of the system are implemented by means of commercial class libraries, specifically the MacApp application framework from Apple, the Rogue Wave class library, and the Hierarchical Data Format datafile format library from the National Center for Supercomputing Applications. This reduces the amount of code that must be written and enhances reliability. The system makes use of several advanced features of C++: Multiple inheritance allows the code to be decomposed into independent software components and the use of exception handling allows the system to be much more reliable in the event of unexpected errors. Object-oriented techniques allow the program to be extended easily as new requirements develop. All sections of the program related to a particular concept are located in a small set of source files. The program will also be used as a prototype for future software development plans for the Basic Energy Science Synchrotron Radiation Center Collaborative Access Team beamlines being designed and built at the Advanced Photon Source.

Sirepo for Synchrotron Radiation Workshop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagler, Robert; Moeller, Paul; Rakitin, Maksim

Sirepo is an open source framework for cloud computing. The graphical user interface (GUI) for Sirepo, also known as the client, executes in any HTML5 compliant web browser on any computing platform, including tablets. The client is built in JavaScript, making use of the following open source libraries: Bootstrap, which is fundamental for cross-platform web applications; AngularJS, which provides a model–view–controller (MVC) architecture and GUI components; and D3.js, which provides interactive plots and data-driven transformations. The Sirepo server is built on the following Python technologies: Flask, which is a lightweight framework for web development; Jinja, which is a secure andmore » widely used templating language; and Werkzeug, a utility library that is compliant with the WSGI standard. We use Nginx as the HTTP server and proxy, which provides a scalable event-driven architecture. The physics codes supported by Sirepo execute inside a Docker container. One of the codes supported by Sirepo is the Synchrotron Radiation Workshop (SRW). SRW computes synchrotron radiation from relativistic electrons in arbitrary magnetic fields and propagates the radiation wavefronts through optical beamlines. SRW is open source and is primarily supported by Dr. Oleg Chubar of NSLS-II at Brookhaven National Laboratory.« less

Dominant genetics using a yeast genomic library under the control of a strong inducible promoter.

PubMed

Ramer, S W; Elledge, S J; Davis, R W

1992-12-01

In Saccharomyces cerevisiae, numerous genes have been identified by selection from high-copy-number libraries based on "multicopy suppression" or other phenotypic consequences of overexpression. Although fruitful, this approach suffers from two major drawbacks. First, high copy number alone may not permit high-level expression of tightly regulated genes. Conversely, other genes expressed in proportion to dosage cannot be identified if their products are toxic at elevated levels. This work reports construction of a genomic DNA expression library for S. cerevisiae that circumvents both limitations by fusing randomly sheared genomic DNA to the strong, inducible yeast GAL1 promoter, which can be regulated by carbon source. The library obtained contains 5 x 10(7) independent recombinants, representing a breakpoint at every base in the yeast genome. This library was used to examine aberrant gene expression in S. cerevisiae. A screen for dominant activators of yeast mating response identified eight genes that activate the pathway in the absence of exogenous mating pheromone, including one previously unidentified gene. One activator was a truncated STE11 gene lacking approximately 1000 base pairs of amino-terminal coding sequence. In two different clones, the same GAL1 promoter-proximal ATG is in-frame with the coding sequence of STE11, suggesting that internal initiation of translation there results in production of a biologically active, truncated STE11 protein. Thus this library allows isolation based on dominant phenotypes of genes that might have been difficult or impossible to isolate from high-copy-number libraries.

Idaho Library Laws, 1996-1997. Full Edition.

ERIC Educational Resources Information Center

Idaho State Library, Boise.

This new edition of the "Idaho Library Laws" contains changes through the 1996 legislative session and includes "Idaho Code" sections that legally affect city, school-community or district libraries, or the Idaho State Library. These sections include the basic library laws in "Idaho Code" Title 33, Chapters 25, 26,…

MCNP capabilities for nuclear well logging calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Forster, R.A.; Little, R.C.; Briesmeister, J.F.

The Los Alamos Radiation Transport Code System (LARTCS) consists of state-of-the-art Monte Carlo and discrete ordinates transport codes and data libraries. This paper discusses how the general-purpose continuous-energy Monte Carlo code MCNP ({und M}onte {und C}arlo {und n}eutron {und p}hoton), part of the LARTCS, provides a computational predictive capability for many applications of interest to the nuclear well logging community. The generalized three-dimensional geometry of MCNP is well suited for borehole-tool models. SABRINA, another component of the LARTCS, is a graphics code that can be used to interactively create a complex MCNP geometry. Users can define many source and tallymore » characteristics with standard MCNP features. The time-dependent capability of the code is essential when modeling pulsed sources. Problems with neutrons, photons, and electrons as either single particle or coupled particles can be calculated with MCNP. The physics of neutron and photon transport and interactions is modeled in detail using the latest available cross-section data.« less

BUGJEFF311.BOLIB (JEFF-3.1.1) and BUGENDF70.BOLIB (ENDF/B-VII.0) - Generation Methodology and Preliminary Testing of two ENEA-Bologna Group Cross Section Libraries for LWR Shielding and Pressure Vessel Dosimetry

NASA Astrophysics Data System (ADS)

Pescarini, Massimo; Sinitsa, Valentin; Orsi, Roberto; Frisoni, Manuela

2016-02-01

Two broad-group coupled neutron/photon working cross section libraries in FIDO-ANISN format, dedicated to LWR shielding and pressure vessel dosimetry applications, were generated following the methodology recommended by the US ANSI/ANS-6.1.2-1999 (R2009) standard. These libraries, named BUGJEFF311.BOLIB and BUGENDF70.BOLIB, are respectively based on JEFF-3.1.1 and ENDF/B-VII.0 nuclear data and adopt the same broad-group energy structure (47 n + 20 γ) of the ORNL BUGLE-96 similar library. They were respectively obtained from the ENEA-Bologna VITJEFF311.BOLIB and VITENDF70.BOLIB libraries in AMPX format for nuclear fission applications through problem-dependent cross section collapsing with the ENEA-Bologna 2007 revision of the ORNL SCAMPI nuclear data processing system. Both previous libraries are based on the Bondarenko self-shielding factor method and have the same AMPX format and fine-group energy structure (199 n + 42 γ) as the ORNL VITAMIN-B6 similar library from which BUGLE-96 was obtained at ORNL. A synthesis of a preliminary validation of the cited BUGLE-type libraries, performed through 3D fixed source transport calculations with the ORNL TORT-3.2 SN code, is included. The calculations were dedicated to the PCA-Replica 12/13 and VENUS-3 engineering neutron shielding benchmark experiments, specifically conceived to test the accuracy of nuclear data and transport codes in LWR shielding and radiation damage analyses.

Idaho Library Laws, 1999-2000. Full Edition.

ERIC Educational Resources Information Center

Idaho State Library, Boise.

This new edition of the Idaho Library Laws contains changes through the 1998 legislative session and includes Idaho Code sections that legally affect city, school-community or district libraries, or the Idaho State Library. These sections include the basic library laws in Idaho Code Title 33, Chapters 25, 26, and 27, additional sections of the law…

An introduction to QR Codes: linking libraries and mobile patrons.

PubMed

Hoy, Matthew B

2011-01-01

QR codes, or "Quick Response" codes, are two-dimensional barcodes that can be scanned by mobile smartphone cameras. These codes can be used to provide fast access to URLs, telephone numbers, and short passages of text. With the rapid adoption of smartphones, librarians are able to use QR codes to promote services and help library users find materials quickly and independently. This article will explain what QR codes are, discuss how they can be used in the library, and describe issues surrounding their use. A list of resources for generating and scanning QR codes is also provided.

SPV: a JavaScript Signaling Pathway Visualizer.

PubMed

Calderone, Alberto; Cesareni, Gianni

2018-03-24

The visualization of molecular interactions annotated in web resources is useful to offer to users such information in a clear intuitive layout. These interactions are frequently represented as binary interactions that are laid out in free space where, different entities, cellular compartments and interaction types are hardly distinguishable. SPV (Signaling Pathway Visualizer) is a free open source JavaScript library which offers a series of pre-defined elements, compartments and interaction types meant to facilitate the representation of signaling pathways consisting of causal interactions without neglecting simple protein-protein interaction networks. freely available under Apache version 2 license; Source code: https://github.com/Sinnefa/SPV_Signaling_Pathway_Visualizer_v1.0. Language: JavaScript; Web technology: Scalable Vector Graphics; Libraries: D3.js. sinnefa@gmail.com.

gadfly: A pandas-based Framework for Analyzing GADGET Simulation Data

NASA Astrophysics Data System (ADS)

Hummel, Jacob A.

2016-11-01

We present the first public release (v0.1) of the open-source gadget Dataframe Library: gadfly. The aim of this package is to leverage the capabilities of the broader python scientific computing ecosystem by providing tools for analyzing simulation data from the astrophysical simulation codes gadget and gizmo using pandas, a thoroughly documented, open-source library providing high-performance, easy-to-use data structures that is quickly becoming the standard for data analysis in python. Gadfly is a framework for analyzing particle-based simulation data stored in the HDF5 format using pandas DataFrames. The package enables efficient memory management, includes utilities for unit handling, coordinate transformations, and parallel batch processing, and provides highly optimized routines for visualizing smoothed-particle hydrodynamics data sets.

A MATLAB based 3D modeling and inversion code for MT data

NASA Astrophysics Data System (ADS)

Singh, Arun; Dehiya, Rahul; Gupta, Pravin K.; Israil, M.

2017-07-01

The development of a MATLAB based computer code, AP3DMT, for modeling and inversion of 3D Magnetotelluric (MT) data is presented. The code comprises two independent components: grid generator code and modeling/inversion code. The grid generator code performs model discretization and acts as an interface by generating various I/O files. The inversion code performs core computations in modular form - forward modeling, data functionals, sensitivity computations and regularization. These modules can be readily extended to other similar inverse problems like Controlled-Source EM (CSEM). The modular structure of the code provides a framework useful for implementation of new applications and inversion algorithms. The use of MATLAB and its libraries makes it more compact and user friendly. The code has been validated on several published models. To demonstrate its versatility and capabilities the results of inversion for two complex models are presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Chao

Sparx, a new environment for Cryo-EM image processing; Cryo-EM, Single particle reconstruction, principal component analysis; Hardware Req.: PC, MAC, Supercomputer, Mainframe, Multiplatform, Workstation. Software Req.: operating system is Unix; Compiler C++; type of files: source code, object library, executable modules, compilation instructions; sample problem input data. Location/transmission: http://sparx-em.org; User manual & paper: http://sparx-em.org;

Synchrotron Radiation Workshop (SRW)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chubar, O.; Elleaume, P.

2013-03-01

"Synchrotron Radiation Workshop" (SRW) is a physical optics computer code for calculation of detailed characteristics of Synchrotron Radiation (SR) generated by relativistic electrons in magnetic fields of arbitrary configuration and for simulation of the radiation wavefront propagation through optical systems of beamlines. Frequency-domain near-field methods are used for the SR calculation, and the Fourier-optics based approach is generally used for the wavefront propagation simulation. The code enables both fully- and partially-coherent radiation propagation simulations in steady-state and in frequency-/time-dependent regimes. With these features, the code has already proven its utility for a large number of applications in infrared, UV, softmore » and hard X-ray spectral range, in such important areas as analysis of spectral performances of new synchrotron radiation sources, optimization of user beamlines, development of new optical elements, source and beamline diagnostics, and even complete simulation of SR based experiments. Besides the SR applications, the code can be efficiently used for various simulations involving conventional lasers and other sources. SRW versions interfaced to Python and to IGOR Pro (WaveMetrics), as well as cross-platform library with C API, are available.« less

COSMOS: Python library for massively parallel workflows

PubMed Central

Gafni, Erik; Luquette, Lovelace J.; Lancaster, Alex K.; Hawkins, Jared B.; Jung, Jae-Yoon; Souilmi, Yassine; Wall, Dennis P.; Tonellato, Peter J.

2014-01-01

Summary: Efficient workflows to shepherd clinically generated genomic data through the multiple stages of a next-generation sequencing pipeline are of critical importance in translational biomedical science. Here we present COSMOS, a Python library for workflow management that allows formal description of pipelines and partitioning of jobs. In addition, it includes a user interface for tracking the progress of jobs, abstraction of the queuing system and fine-grained control over the workflow. Workflows can be created on traditional computing clusters as well as cloud-based services. Availability and implementation: Source code is available for academic non-commercial research purposes. Links to code and documentation are provided at http://lpm.hms.harvard.edu and http://wall-lab.stanford.edu. Contact: dpwall@stanford.edu or peter_tonellato@hms.harvard.edu. Supplementary information: Supplementary data are available at Bioinformatics online. PMID:24982428

Calculations of the skyshine gamma-ray dose rates from independent spent fuel storage installations (ISFSI) under worst case accident conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pace, J.V. III; Cramer, S.N.; Knight, J.R.

1980-09-01

Calculations of the skyshine gamma-ray dose rates from three spent fuel storage pools under worst case accident conditions have been made using the discrete ordinates code DOT-IV and the Monte Carlo code MORSE and have been compared to those of two previous methods. The DNA 37N-21G group cross-section library was utilized in the calculations, together with the Claiborne-Trubey gamma-ray dose factors taken from the same library. Plots of all results are presented. It was found that the dose was a strong function of the iron thickness over the fuel assemblies, the initial angular distribution of the emitted radiation, and themore » photon source near the top of the assemblies. 16 refs., 11 figs., 7 tabs.« less

COSMOS: Python library for massively parallel workflows.

PubMed

Gafni, Erik; Luquette, Lovelace J; Lancaster, Alex K; Hawkins, Jared B; Jung, Jae-Yoon; Souilmi, Yassine; Wall, Dennis P; Tonellato, Peter J

2014-10-15

Efficient workflows to shepherd clinically generated genomic data through the multiple stages of a next-generation sequencing pipeline are of critical importance in translational biomedical science. Here we present COSMOS, a Python library for workflow management that allows formal description of pipelines and partitioning of jobs. In addition, it includes a user interface for tracking the progress of jobs, abstraction of the queuing system and fine-grained control over the workflow. Workflows can be created on traditional computing clusters as well as cloud-based services. Source code is available for academic non-commercial research purposes. Links to code and documentation are provided at http://lpm.hms.harvard.edu and http://wall-lab.stanford.edu. dpwall@stanford.edu or peter_tonellato@hms.harvard.edu. Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press.

FFTDC2: a one-dimensional Fourier transform with forward and inverse data conditioning for non-complex data

USGS Publications Warehouse

Bracken, Robert E.

2004-01-01

A subroutine (FFTDC2) coded in Fortran 77 is described, which performs a Fast Fourier Transform or Discrete Fourier Transform together with necessary conditioning steps of trend removal, extension, and windowing. The source code for the entire library of required subroutines is provided with the digital release of this report. But, there is only one required entry point, the subroutine call to FFTDC2; all the other subroutines are operationally transparent to the user. Complete instructions for use of FFTDC2.F (as well as for all the other subroutines) and some practical theoretical discussions are included as comments at the beginning of the source code. This subroutine is intended to be an efficient tool for the programmer in a variety of production-level signal-processing applications.

MIST: An Open Source Environmental Modelling Programming Language Incorporating Easy to Use Data Parallelism.

NASA Astrophysics Data System (ADS)

Bellerby, Tim

2014-05-01

Model Integration System (MIST) is open-source environmental modelling programming language that directly incorporates data parallelism. The language is designed to enable straightforward programming structures, such as nested loops and conditional statements to be directly translated into sequences of whole-array (or more generally whole data-structure) operations. MIST thus enables the programmer to use well-understood constructs, directly relating to the mathematical structure of the model, without having to explicitly vectorize code or worry about details of parallelization. A range of common modelling operations are supported by dedicated language structures operating on cell neighbourhoods rather than individual cells (e.g.: the 3x3 local neighbourhood needed to implement an averaging image filter can be simply accessed from within a simple loop traversing all image pixels). This facility hides details of inter-process communication behind more mathematically relevant descriptions of model dynamics. The MIST automatic vectorization/parallelization process serves both to distribute work among available nodes and separately to control storage requirements for intermediate expressions - enabling operations on very large domains for which memory availability may be an issue. MIST is designed to facilitate efficient interpreter based implementations. A prototype open source interpreter is available, coded in standard FORTRAN 95, with tools to rapidly integrate existing FORTRAN 77 or 95 code libraries. The language is formally specified and thus not limited to FORTRAN implementation or to an interpreter-based approach. A MIST to FORTRAN compiler is under development and volunteers are sought to create an ANSI-C implementation. Parallel processing is currently implemented using OpenMP. However, parallelization code is fully modularised and could be replaced with implementations using other libraries. GPU implementation is potentially possible.

Virtual shelves in a digital library: a framework for access to networked information sources.

PubMed Central

Patrick, T B; Springer, G K; Mitchell, J A; Sievert, M E

1995-01-01

OBJECTIVE: Develop a framework for collections-based access to networked information sources that addresses the problem of location-dependent access to information sources. DESIGN: This framework uses a metaphor of a virtual shelf. A virtual shelf is a general-purpose server that is dedicated to a particular information subject class. The identifier of one of these servers identifies its subject class. Location-independent call numbers are assigned to information sources. Call numbers are based on standard vocabulary codes. The call numbers are first mapped to the location-independent identifiers of virtual shelves. When access to an information resource is required, a location directory provides a second mapping of these location-independent server identifiers to actual network locations. RESULTS: The framework has been implemented in two different systems. One system is based on the Open System Foundation/Distributed Computing Environment and the other is based on the World Wide Web. CONCLUSIONS: This framework applies in new ways traditional methods of library classification and cataloging. It is compatible with two traditional styles of selecting information searching and browsing. Traditional methods may be combined with new paradigms of information searching that will be able to take advantage of the special properties of digital information. Cooperation between the library-informational science community and the informatics community can provide a means for a continuing application of the knowledge and techniques of library science to the new problems of networked information sources. PMID:8581554

Rethinking mobile delivery: using Quick Response codes to access information at the point of need.

PubMed

Lombardo, Nancy T; Morrow, Anne; Le Ber, Jeanne

2012-01-01

This article covers the use of Quick Response (QR) codes to provide instant mobile access to information, digital collections, educational offerings, library website, subject guides, text messages, videos, and library personnel. The array of uses and the value of using QR codes to push customized information to patrons are explained. A case is developed for using QR codes for mobile delivery of customized information to patrons. Applications in use at the Libraries of the University of Utah will be reviewed to provide readers with ideas for use in their library. Copyright © Taylor & Francis Group, LLC

The mzqLibrary – An open source Java library supporting the HUPO‐PSI quantitative proteomics standard

PubMed Central

Zhang, Huaizhong; Fan, Jun; Perkins, Simon; Pisconti, Addolorata; Simpson, Deborah M.; Bessant, Conrad; Hubbard, Simon; Jones, Andrew R.

2015-01-01

The mzQuantML standard has been developed by the Proteomics Standards Initiative for capturing, archiving and exchanging quantitative proteomic data, derived from mass spectrometry. It is a rich XML‐based format, capable of representing data about two‐dimensional features from LC‐MS data, and peptides, proteins or groups of proteins that have been quantified from multiple samples. In this article we report the development of an open source Java‐based library of routines for mzQuantML, called the mzqLibrary, and associated software for visualising data called the mzqViewer. The mzqLibrary contains routines for mapping (peptide) identifications on quantified features, inference of protein (group)‐level quantification values from peptide‐level values, normalisation and basic statistics for differential expression. These routines can be accessed via the command line, via a Java programming interface access or a basic graphical user interface. The mzqLibrary also contains several file format converters, including import converters (to mzQuantML) from OpenMS, Progenesis LC‐MS and MaxQuant, and exporters (from mzQuantML) to other standards or useful formats (mzTab, HTML, csv). The mzqViewer contains in‐built routines for viewing the tables of data (about features, peptides or proteins), and connects to the R statistical library for more advanced plotting options. The mzqLibrary and mzqViewer packages are available from https://code.google.com/p/mzq‐lib/. PMID:26037908

The mzqLibrary--An open source Java library supporting the HUPO-PSI quantitative proteomics standard.

PubMed

Qi, Da; Zhang, Huaizhong; Fan, Jun; Perkins, Simon; Pisconti, Addolorata; Simpson, Deborah M; Bessant, Conrad; Hubbard, Simon; Jones, Andrew R

2015-09-01

The mzQuantML standard has been developed by the Proteomics Standards Initiative for capturing, archiving and exchanging quantitative proteomic data, derived from mass spectrometry. It is a rich XML-based format, capable of representing data about two-dimensional features from LC-MS data, and peptides, proteins or groups of proteins that have been quantified from multiple samples. In this article we report the development of an open source Java-based library of routines for mzQuantML, called the mzqLibrary, and associated software for visualising data called the mzqViewer. The mzqLibrary contains routines for mapping (peptide) identifications on quantified features, inference of protein (group)-level quantification values from peptide-level values, normalisation and basic statistics for differential expression. These routines can be accessed via the command line, via a Java programming interface access or a basic graphical user interface. The mzqLibrary also contains several file format converters, including import converters (to mzQuantML) from OpenMS, Progenesis LC-MS and MaxQuant, and exporters (from mzQuantML) to other standards or useful formats (mzTab, HTML, csv). The mzqViewer contains in-built routines for viewing the tables of data (about features, peptides or proteins), and connects to the R statistical library for more advanced plotting options. The mzqLibrary and mzqViewer packages are available from https://code.google.com/p/mzq-lib/. © 2015 The Authors. PROTEOMICS Published by Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

JSPAM: A restricted three-body code for simulating interacting galaxies

NASA Astrophysics Data System (ADS)

Wallin, J. F.; Holincheck, A. J.; Harvey, A.

2016-07-01

Restricted three-body codes have a proven ability to recreate much of the disturbed morphology of actual interacting galaxies. As more sophisticated n-body models were developed and computer speed increased, restricted three-body codes fell out of favor. However, their supporting role for performing wide searches of parameter space when fitting orbits to real systems demonstrates a continuing need for their use. Here we present the model and algorithm used in the JSPAM code. A precursor of this code was originally described in 1990, and was called SPAM. We have recently updated the software with an alternate potential and a treatment of dynamical friction to more closely mimic the results from n-body tree codes. The code is released publicly for use under the terms of the Academic Free License ("AFL") v. 3.0 and has been added to the Astrophysics Source Code Library.

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

PubMed

Willighagen, Egon L; Mayfield, John W; Alvarsson, Jonathan; Berg, Arvid; Carlsson, Lars; Jeliazkova, Nina; Kuhn, Stefan; Pluskal, Tomáš; Rojas-Chertó, Miquel; Spjuth, Ola; Torrance, Gilleain; Evelo, Chris T; Guha, Rajarshi; Steinbeck, Christoph

2017-06-06

The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform computations on them. The library implements a wide variety of cheminformatics algorithms ranging from chemical structure canonicalization to molecular descriptor calculations and pharmacophore perception. It is used in drug discovery, metabolomics, and toxicology. Over the last 10 years, the code base has grown significantly, however, resulting in many complex interdependencies among components and poor performance of many algorithms. We report improvements to the CDK v2.0 since the v1.2 release series, specifically addressing the increased functional complexity and poor performance. We first summarize the addition of new functionality, such atom typing and molecular formula handling, and improvement to existing functionality that has led to significantly better performance for substructure searching, molecular fingerprints, and rendering of molecules. Second, we outline how the CDK has evolved with respect to quality control and the approaches we have adopted to ensure stability, including a code review mechanism. This paper highlights our continued efforts to provide a community driven, open source cheminformatics library, and shows that such collaborative projects can thrive over extended periods of time, resulting in a high-quality and performant library. By taking advantage of community support and contributions, we show that an open source cheminformatics project can act as a peer reviewed publishing platform for scientific computing software. Graphical abstract CDK 2.0 provides new features and improved performance.

Automatic translation of MPI source into a latency-tolerant, data-driven form

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Tan; Cicotti, Pietro; Bylaska, Eric

Hiding communication behind useful computation is an important performance programming technique but remains an inscrutable programming exercise even for the expert. We present Bamboo, a code transformation framework that can realize communication overlap in applications written in MPI without the need to intrusively modify the source code. We reformulate MPI source into a task dependency graph representation, which partially orders the tasks, enabling the program to execute in a data-driven fashion under the control of an external runtime system. Experimental results demonstrate that Bamboo significantly reduces communication delays while requiring only modest amounts of programmer annotation for a variety ofmore » applications and platforms, including those employing co-processors and accelerators. Moreover, Bamboo’s performance meets or exceeds that of labor-intensive hand coding. As a result, the translator is more than a means of hiding communication costs automatically; it demonstrates the utility of semantic level optimization against a well-known library.« less

Automatic translation of MPI source into a latency-tolerant, data-driven form

DOE PAGES

Nguyen, Tan; Cicotti, Pietro; Bylaska, Eric; ...

2017-03-06

Hiding communication behind useful computation is an important performance programming technique but remains an inscrutable programming exercise even for the expert. We present Bamboo, a code transformation framework that can realize communication overlap in applications written in MPI without the need to intrusively modify the source code. We reformulate MPI source into a task dependency graph representation, which partially orders the tasks, enabling the program to execute in a data-driven fashion under the control of an external runtime system. Experimental results demonstrate that Bamboo significantly reduces communication delays while requiring only modest amounts of programmer annotation for a variety ofmore » applications and platforms, including those employing co-processors and accelerators. Moreover, Bamboo’s performance meets or exceeds that of labor-intensive hand coding. As a result, the translator is more than a means of hiding communication costs automatically; it demonstrates the utility of semantic level optimization against a well-known library.« less

Automatic translation of MPI source into a latency-tolerant, data-driven form

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Tan; Cicotti, Pietro; Bylaska, Eric

Hiding communication behind useful computation is an important performance programming technique but remains an inscrutable programming exercise even for the expert. We present Bamboo, a code transformation framework that can realize communication overlap in applications written in MPI without the need to intrusively modify the source code. Bamboo reformulates MPI source into the form of a task dependency graph that expresses a partial ordering among tasks, enabling the program to execute in a data-driven fashion under the control of an external runtime system. Experimental results demonstrate that Bamboo significantly reduces communication delays while requiring only modest amounts of programmer annotationmore » for a variety of applications and platforms, including those employing co-processors and accelerators. Moreover, Bamboo's performance meets or exceeds that of labor-intensive hand coding. The translator is more than a means of hiding communication costs automatically; it demonstrates the utility of semantic level optimization against a wellknown library.« less

A Fixed Point VHDL Component Library for a High Efficiency Reconfigurable Radio Design Methodology

NASA Technical Reports Server (NTRS)

Hoy, Scott D.; Figueiredo, Marco A.

2006-01-01

Advances in Field Programmable Gate Array (FPGA) technologies enable the implementation of reconfigurable radio systems for both ground and space applications. The development of such systems challenges the current design paradigms and requires more robust design techniques to meet the increased system complexity. Among these techniques is the development of component libraries to reduce design cycle time and to improve design verification, consequently increasing the overall efficiency of the project development process while increasing design success rates and reducing engineering costs. This paper describes the reconfigurable radio component library developed at the Software Defined Radio Applications Research Center (SARC) at Goddard Space Flight Center (GSFC) Microwave and Communications Branch (Code 567). The library is a set of fixed-point VHDL components that link the Digital Signal Processing (DSP) simulation environment with the FPGA design tools. This provides a direct synthesis path based on the latest developments of the VHDL tools as proposed by the BEE VBDL 2004 which allows for the simulation and synthesis of fixed-point math operations while maintaining bit and cycle accuracy. The VHDL Fixed Point Reconfigurable Radio Component library does not require the use of the FPGA vendor specific automatic component generators and provide a generic path from high level DSP simulations implemented in Mathworks Simulink to any FPGA device. The access to the component synthesizable, source code provides full design verification capability:

Jannovar: a java library for exome annotation.

PubMed

Jäger, Marten; Wang, Kai; Bauer, Sebastian; Smedley, Damian; Krawitz, Peter; Robinson, Peter N

2014-05-01

Transcript-based annotation and pedigree analysis are two basic steps in the computational analysis of whole-exome sequencing experiments in genetic diagnostics and disease-gene discovery projects. Here, we present Jannovar, a stand-alone Java application as well as a Java library designed to be used in larger software frameworks for exome and genome analysis. Jannovar uses an interval tree to identify all transcripts affected by a given variant, and provides Human Genome Variation Society-compliant annotations both for variants affecting coding sequences and splice junctions as well as untranslated regions and noncoding RNA transcripts. Jannovar can also perform family-based pedigree analysis with Variant Call Format (VCF) files with data from members of a family segregating a Mendelian disorder. Using a desktop computer, Jannovar requires a few seconds to annotate a typical VCF file with exome data. Jannovar is freely available under the BSD2 license. Source code as well as the Java application and library file can be downloaded from http://compbio.charite.de (with tutorial) and https://github.com/charite/jannovar. © 2014 WILEY PERIODICALS, INC.

Benchmarking for Bayesian Reinforcement Learning

PubMed Central

Ernst, Damien; Couëtoux, Adrien

2016-01-01

In the Bayesian Reinforcement Learning (BRL) setting, agents try to maximise the collected rewards while interacting with their environment while using some prior knowledge that is accessed beforehand. Many BRL algorithms have already been proposed, but the benchmarks used to compare them are only relevant for specific cases. The paper addresses this problem, and provides a new BRL comparison methodology along with the corresponding open source library. In this methodology, a comparison criterion that measures the performance of algorithms on large sets of Markov Decision Processes (MDPs) drawn from some probability distributions is defined. In order to enable the comparison of non-anytime algorithms, our methodology also includes a detailed analysis of the computation time requirement of each algorithm. Our library is released with all source code and documentation: it includes three test problems, each of which has two different prior distributions, and seven state-of-the-art RL algorithms. Finally, our library is illustrated by comparing all the available algorithms and the results are discussed. PMID:27304891

Benchmarking for Bayesian Reinforcement Learning.

PubMed

Castronovo, Michael; Ernst, Damien; Couëtoux, Adrien; Fonteneau, Raphael

2016-01-01

In the Bayesian Reinforcement Learning (BRL) setting, agents try to maximise the collected rewards while interacting with their environment while using some prior knowledge that is accessed beforehand. Many BRL algorithms have already been proposed, but the benchmarks used to compare them are only relevant for specific cases. The paper addresses this problem, and provides a new BRL comparison methodology along with the corresponding open source library. In this methodology, a comparison criterion that measures the performance of algorithms on large sets of Markov Decision Processes (MDPs) drawn from some probability distributions is defined. In order to enable the comparison of non-anytime algorithms, our methodology also includes a detailed analysis of the computation time requirement of each algorithm. Our library is released with all source code and documentation: it includes three test problems, each of which has two different prior distributions, and seven state-of-the-art RL algorithms. Finally, our library is illustrated by comparing all the available algorithms and the results are discussed.

DyninstAPI Patches

DOE Office of Scientific and Technical Information (OSTI.GOV)

LeGendre, M.

2012-04-01

We are seeking a code review of patches against DyninstAPI 8.0. DyninstAPI is an open source binary instrumentation library from the University of Wisconsin and University of Maryland. Our patches port DyninstAPI to the BlueGene/P and BlueGene/Q systems, as well as fix DyninstAPI bugs and implement minor new features in DyninstAPI.

Open source tools and toolkits for bioinformatics: significance, and where are we?

PubMed

Stajich, Jason E; Lapp, Hilmar

2006-09-01

This review summarizes important work in open-source bioinformatics software that has occurred over the past couple of years. The survey is intended to illustrate how programs and toolkits whose source code has been developed or released under an Open Source license have changed informatics-heavy areas of life science research. Rather than creating a comprehensive list of all tools developed over the last 2-3 years, we use a few selected projects encompassing toolkit libraries, analysis tools, data analysis environments and interoperability standards to show how freely available and modifiable open-source software can serve as the foundation for building important applications, analysis workflows and resources.

Optimizing exosomal RNA isolation for RNA-Seq analyses of archival sera specimens.

PubMed

Prendergast, Emily N; de Souza Fonseca, Marcos Abraão; Dezem, Felipe Segato; Lester, Jenny; Karlan, Beth Y; Noushmehr, Houtan; Lin, Xianzhi; Lawrenson, Kate

2018-01-01

Exosomes are endosome-derived membrane vesicles that contain proteins, lipids, and nucleic acids. The exosomal transcriptome mediates intercellular communication, and represents an understudied reservoir of novel biomarkers for human diseases. Next-generation sequencing enables complex quantitative characterization of exosomal RNAs from diverse sources. However, detailed protocols describing exosome purification for preparation of exosomal RNA-sequence (RNA-Seq) libraries are lacking. Here we compared methods for isolation of exosomes and extraction of exosomal RNA from human cell-free serum, as well as strategies for attaining equal representation of samples within pooled RNA-Seq libraries. We compared commercial precipitation with ultracentrifugation for exosome purification and confirmed the presence of exosomes via both transmission electron microscopy and immunoblotting. Exosomal RNA extraction was compared using four different RNA purification methods. We determined the minimal starting volume of serum required for exosome preparation and showed that high quality exosomal RNA can be isolated from sera stored for over a decade. Finally, RNA-Seq libraries were successfully prepared with exosomal RNAs extracted from human cell-free serum, cataloguing both coding and non-coding exosomal transcripts. This method provides researchers with strategic options to prepare RNA-Seq libraries and compare RNA-Seq data quantitatively from minimal volumes of fresh and archival human cell-free serum for disease biomarker discovery.

Spectral-Element Seismic Wave Propagation Codes for both Forward Modeling in Complex Media and Adjoint Tomography

NASA Astrophysics Data System (ADS)

Smith, J. A.; Peter, D. B.; Tromp, J.; Komatitsch, D.; Lefebvre, M. P.

2015-12-01

We present both SPECFEM3D_Cartesian and SPECFEM3D_GLOBE open-source codes, representing high-performance numerical wave solvers simulating seismic wave propagation for local-, regional-, and global-scale application. These codes are suitable for both forward propagation in complex media and tomographic imaging. Both solvers compute highly accurate seismic wave fields using the continuous Galerkin spectral-element method on unstructured meshes. Lateral variations in compressional- and shear-wave speeds, density, as well as 3D attenuation Q models, topography and fluid-solid coupling are all readily included in both codes. For global simulations, effects due to rotation, ellipticity, the oceans, 3D crustal models, and self-gravitation are additionally included. Both packages provide forward and adjoint functionality suitable for adjoint tomography on high-performance computing architectures. We highlight the most recent release of the global version which includes improved performance, simultaneous MPI runs, OpenCL and CUDA support via an automatic source-to-source transformation library (BOAST), parallel I/O readers and writers for databases using ADIOS and seismograms using the recently developed Adaptable Seismic Data Format (ASDF) with built-in provenance. This makes our spectral-element solvers current state-of-the-art, open-source community codes for high-performance seismic wave propagation on arbitrarily complex 3D models. Together with these solvers, we provide full-waveform inversion tools to image the Earth's interior at unprecedented resolution.

Evaluation of the DRAGON code for VHTR design analysis.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taiwo, T. A.; Kim, T. K.; Nuclear Engineering Division

2006-01-12

This letter report summarizes three activities that were undertaken in FY 2005 to gather information on the DRAGON code and to perform limited evaluations of the code performance when used in the analysis of the Very High Temperature Reactor (VHTR) designs. These activities include: (1) Use of the code to model the fuel elements of the helium-cooled and liquid-salt-cooled VHTR designs. Results were compared to those from another deterministic lattice code (WIMS8) and a Monte Carlo code (MCNP). (2) The preliminary assessment of the nuclear data library currently used with the code and libraries that have been provided by themore » IAEA WIMS-D4 Library Update Project (WLUP). (3) DRAGON workshop held to discuss the code capabilities for modeling the VHTR.« less

Raster graphics display library

NASA Technical Reports Server (NTRS)

Grimsrud, Anders; Stephenson, Michael B.

1987-01-01

The Raster Graphics Display Library (RGDL) is a high level subroutine package that give the advanced raster graphics display capabilities needed. The RGDL uses FORTRAN source code routines to build subroutines modular enough to use as stand-alone routines in a black box type of environment. Six examples are presented which will teach the use of RGDL in the fastest, most complete way possible. Routines within the display library that are used to produce raster graphics are presented in alphabetical order, each on a separate page. Each user-callable routine is described by function and calling parameters. All common blocks that are used in the display library are listed and the use of each variable within each common block is discussed. A reference on the include files that are necessary to compile the display library is contained. Each include file and its purpose are listed. The link map for MOVIE.BYU version 6, a general purpose computer graphics display system that uses RGDL software, is also contained.

Functional Programming with C++ Template Metaprograms

NASA Astrophysics Data System (ADS)

Porkoláb, Zoltán

Template metaprogramming is an emerging new direction of generative programming. With the clever definitions of templates we can force the C++ compiler to execute algorithms at compilation time. Among the application areas of template metaprograms are the expression templates, static interface checking, code optimization with adaption, language embedding and active libraries. However, as template metaprogramming was not an original design goal, the C++ language is not capable of elegant expression of metaprograms. The complicated syntax leads to the creation of code that is hard to write, understand and maintain. Although template metaprogramming has a strong relationship with functional programming, this is not reflected in the language syntax and existing libraries. In this paper we give a short and incomplete introduction to C++ templates and the basics of template metaprogramming. We will enlight the role of template metaprograms, and some important and widely used idioms. We give an overview of the possible application areas as well as debugging and profiling techniques. We suggest a pure functional style programming interface for C++ template metaprograms in the form of embedded Haskell code which is transformed to standard compliant C++ source.

Open-Source Development of the Petascale Reactive Flow and Transport Code PFLOTRAN

NASA Astrophysics Data System (ADS)

Hammond, G. E.; Andre, B.; Bisht, G.; Johnson, T.; Karra, S.; Lichtner, P. C.; Mills, R. T.

2013-12-01

Open-source software development has become increasingly popular in recent years. Open-source encourages collaborative and transparent software development and promotes unlimited free redistribution of source code to the public. Open-source development is good for science as it reveals implementation details that are critical to scientific reproducibility, but generally excluded from journal publications. In addition, research funds that would have been spent on licensing fees can be redirected to code development that benefits more scientists. In 2006, the developers of PFLOTRAN open-sourced their code under the U.S. Department of Energy SciDAC-II program. Since that time, the code has gained popularity among code developers and users from around the world seeking to employ PFLOTRAN to simulate thermal, hydraulic, mechanical and biogeochemical processes in the Earth's surface/subsurface environment. PFLOTRAN is a massively-parallel subsurface reactive multiphase flow and transport simulator designed from the ground up to run efficiently on computing platforms ranging from the laptop to leadership-class supercomputers, all from a single code base. The code employs domain decomposition for parallelism and is founded upon the well-established and open-source parallel PETSc and HDF5 frameworks. PFLOTRAN leverages modern Fortran (i.e. Fortran 2003-2008) in its extensible object-oriented design. The use of this progressive, yet domain-friendly programming language has greatly facilitated collaboration in the code's software development. Over the past year, PFLOTRAN's top-level data structures were refactored as Fortran classes (i.e. extendible derived types) to improve the flexibility of the code, ease the addition of new process models, and enable coupling to external simulators. For instance, PFLOTRAN has been coupled to the parallel electrical resistivity tomography code E4D to enable hydrogeophysical inversion while the same code base can be used as a third-party library to provide hydrologic flow, energy transport, and biogeochemical capability to the community land model, CLM, part of the open-source community earth system model (CESM) for climate. In this presentation, the advantages and disadvantages of open source software development in support of geoscience research at government laboratories, universities, and the private sector are discussed. Since the code is open-source (i.e. it's transparent and readily available to competitors), the PFLOTRAN team's development strategy within a competitive research environment is presented. Finally, the developers discuss their approach to object-oriented programming and the leveraging of modern Fortran in support of collaborative geoscience research as the Fortran standard evolves among compiler vendors.

LSDCat: Detection and cataloguing of emission-line sources in integral-field spectroscopy datacubes

NASA Astrophysics Data System (ADS)

Herenz, Edmund Christian; Wisotzki, Lutz

2017-06-01

We present a robust, efficient, and user-friendly algorithm for detecting faint emission-line sources in large integral-field spectroscopic datacubes together with the public release of the software package Line Source Detection and Cataloguing (LSDCat). LSDCat uses a three-dimensional matched filter approach, combined with thresholding in signal-to-noise, to build a catalogue of individual line detections. In a second pass, the detected lines are grouped into distinct objects, and positions, spatial extents, and fluxes of the detected lines are determined. LSDCat requires only a small number of input parameters, and we provide guidelines for choosing appropriate values. The software is coded in Python and capable of processing very large datacubes in a short time. We verify the implementation with a source insertion and recovery experiment utilising a real datacube taken with the MUSE instrument at the ESO Very Large Telescope. The LSDCat software is available for download at http://muse-vlt.eu/science/tools and via the Astrophysics Source Code Library at http://ascl.net/1612.002

Open source Matrix Product States: Opening ways to simulate entangled many-body quantum systems in one dimension

NASA Astrophysics Data System (ADS)

Jaschke, Daniel; Wall, Michael L.; Carr, Lincoln D.

2018-04-01

Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States (MPSs), have attracted interest from different fields of quantum physics ranging from solid state systems to quantum simulators and quantum computing. Our open source MPS code provides the community with a toolset to analyze the statics and dynamics of one-dimensional quantum systems. Here, we present our open source library, Open Source Matrix Product States (OSMPS), of MPS methods implemented in Python and Fortran2003. The library includes tools for ground state calculation and excited states via the variational ansatz. We also support ground states for infinite systems with translational invariance. Dynamics are simulated with different algorithms, including three algorithms with support for long-range interactions. Convenient features include built-in support for fermionic systems and number conservation with rotational U(1) and discrete Z2 symmetries for finite systems, as well as data parallelism with MPI. We explain the principles and techniques used in this library along with examples of how to efficiently use the general interfaces to analyze the Ising and Bose-Hubbard models. This description includes the preparation of simulations as well as dispatching and post-processing of them.

A Working Model for the System Alumina-Magnesia.

DTIC Science & Technology

1983-05-01

Several regions in the resulting diagram appear rather uncertain: the liquidus ’National bureau of StandaTds. JANAF Thermochemical Tables, by D. R. Stull ...Code 131) 1 Naval Ordnance Station, Indian Head (Technical Library) 29 Naval Postgraduate School. Monterey Code 012, Dean of Research (1) Code 06... Dean of Science and Engineering (1) Code 1424. Library - Technical Reports (2) Code 33. Weapons Engineering Program Office (1) Code 61. Chairman

GANDALF - Graphical Astrophysics code for N-body Dynamics And Lagrangian Fluids

NASA Astrophysics Data System (ADS)

Hubber, D. A.; Rosotti, G. P.; Booth, R. A.

2018-01-01

GANDALF is a new hydrodynamics and N-body dynamics code designed for investigating planet formation, star formation and star cluster problems. GANDALF is written in C++, parallelized with both OPENMP and MPI and contains a PYTHON library for analysis and visualization. The code has been written with a fully object-oriented approach to easily allow user-defined implementations of physics modules or other algorithms. The code currently contains implementations of smoothed particle hydrodynamics, meshless finite-volume and collisional N-body schemes, but can easily be adapted to include additional particle schemes. We present in this paper the details of its implementation, results from the test suite, serial and parallel performance results and discuss the planned future development. The code is freely available as an open source project on the code-hosting website github at https://github.com/gandalfcode/gandalf and is available under the GPLv2 license.

The Python ARM Radar Toolkit (Py-ART), a library for working with weather radar data in the Python programming language

DOE Office of Scientific and Technical Information (OSTI.GOV)

Helmus, Jonathan J.; Collis, Scott M.

The Python ARM Radar Toolkit is a package for reading, visualizing, correcting and analysing data from weather radars. Development began to meet the needs of the Atmospheric Radiation Measurement Climate Research Facility and has since expanded to provide a general-purpose framework for working with data from weather radars in the Python programming language. The toolkit is built on top of libraries in the Scientific Python ecosystem including NumPy, SciPy, and matplotlib, and makes use of Cython for interfacing with existing radar libraries written in C and to speed up computationally demanding algorithms. As a result, the source code for themore » toolkit is available on GitHub and is distributed under a BSD license.« less

Expyriment: a Python library for cognitive and neuroscientific experiments.

PubMed

Krause, Florian; Lindemann, Oliver

2014-06-01

Expyriment is an open-source and platform-independent lightweight Python library for designing and conducting timing-critical behavioral and neuroimaging experiments. The major goal is to provide a well-structured Python library for script-based experiment development, with a high priority being the readability of the resulting program code. Expyriment has been tested extensively under Linux and Windows and is an all-in-one solution, as it handles stimulus presentation, the recording of input/output events, communication with other devices, and the collection and preprocessing of data. Furthermore, it offers a hierarchical design structure, which allows for an intuitive transition from the experimental design to a running program. It is therefore also suited for students, as well as for experimental psychologists and neuroscientists with little programming experience.

Curatr: a web application for creating, curating and sharing a mass spectral library.

PubMed

Palmer, Andrew; Phapale, Prasad; Fay, Dominik; Alexandrov, Theodore

2018-04-15

We have developed a web application curatr for the rapid generation of high quality mass spectral fragmentation libraries from liquid-chromatography mass spectrometry datasets. Curatr handles datasets from single or multiplexed standards and extracts chromatographic profiles and potential fragmentation spectra for multiple adducts. An intuitive interface helps users to select high quality spectra that are stored along with searchable molecular information, the providence of each standard and experimental metadata. Curatr supports exports to several standard formats for use with third party software or submission to repositories. We demonstrate the use of curatr to generate the EMBL Metabolomics Core Facility spectral library http://curatr.mcf.embl.de. Source code and example data are at http://github.com/alexandrovteam/curatr/. palmer@embl.de. Supplementary data are available at Bioinformatics online.

The Python ARM Radar Toolkit (Py-ART), a library for working with weather radar data in the Python programming language

DOE PAGES

Helmus, Jonathan J.; Collis, Scott M.

2016-07-18

The Python ARM Radar Toolkit is a package for reading, visualizing, correcting and analysing data from weather radars. Development began to meet the needs of the Atmospheric Radiation Measurement Climate Research Facility and has since expanded to provide a general-purpose framework for working with data from weather radars in the Python programming language. The toolkit is built on top of libraries in the Scientific Python ecosystem including NumPy, SciPy, and matplotlib, and makes use of Cython for interfacing with existing radar libraries written in C and to speed up computationally demanding algorithms. As a result, the source code for themore » toolkit is available on GitHub and is distributed under a BSD license.« less

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saitoh, Takayuki R., E-mail: saitoh@elsi.jp

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of thesemore » quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.« less

Code for Calculating Regional Seismic Travel Time

DOE Office of Scientific and Technical Information (OSTI.GOV)

BALLARD, SANFORD; HIPP, JAMES; & BARKER, GLENN

The RSTT software computes predictions of the travel time of seismic energy traveling from a source to a receiver through 2.5D models of the seismic velocity distribution within the Earth. The two primary applications for the RSTT library are tomographic inversion studies and seismic event location calculations. In tomographic inversions studies, a seismologist begins with number of source-receiver travel time observations and an initial starting model of the velocity distribution within the Earth. A forward travel time calculator, such as the RSTT library, is used to compute predictions of each observed travel time and all of the residuals (observed minusmore » predicted travel time) are calculated. The Earth model is then modified in some systematic way with the goal of minimizing the residuals. The Earth model obtained in this way is assumed to be a better model than the starting model if it has lower residuals. The other major application for the RSTT library is seismic event location. Given an Earth model, an initial estimate of the location of a seismic event, and some number of observations of seismic travel time thought to have originated from that event, location codes systematically modify the estimate of the location of the event with the goal of minimizing the difference between the observed and predicted travel times. The second application, seismic event location, is routinely implemented by the military as part of its effort to monitor the Earth for nuclear tests conducted by foreign countries.« less

Development of the FITS tools package for multiple software environments

NASA Technical Reports Server (NTRS)

Pence, W. D.; Blackburn, J. K.

1992-01-01

The HEASARC is developing a package of general purpose software for analyzing data files in FITS format. This paper describes the design philosophy which makes the software both machine-independent (it runs on VAXs, Suns, and DEC-stations) and software environment-independent. Currently the software can be compiled and linked to produce IRAF tasks, or alternatively, the same source code can be used to generate stand-alone tasks using one of two implementations of a user-parameter interface library. The machine independence of the software is achieved by writing the source code in ANSI standard Fortran or C, using the machine-independent FITSIO subroutine interface for all data file I/O, and using a standard user-parameter subroutine interface for all user I/O. The latter interface is based on the Fortran IRAF Parameter File interface developed at STScI. The IRAF tasks are built by linking to the IRAF implementation of this parameter interface library. Two other implementations of this parameter interface library, which have no IRAF dependencies, are now available which can be used to generate stand-alone executable tasks. These stand-alone tasks can simply be executed from the machine operating system prompt either by supplying all the task parameters on the command line or by entering the task name after which the user will be prompted for any required parameters. A first release of this FTOOLS package is now publicly available. The currently available tasks are described, along with instructions on how to obtain a copy of the software.

SP_Ace: a new code to derive stellar parameters and elemental abundances

NASA Astrophysics Data System (ADS)

Boeche, C.; Grebel, E. K.

2016-03-01

Context. Ongoing and future massive spectroscopic surveys will collect large numbers (106-107) of stellar spectra that need to be analyzed. Highly automated software is needed to derive stellar parameters and chemical abundances from these spectra. Aims: We developed a new method of estimating the stellar parameters Teff, log g, [M/H], and elemental abundances. This method was implemented in a new code, SP_Ace (Stellar Parameters And Chemical abundances Estimator). This is a highly automated code suitable for analyzing the spectra of large spectroscopic surveys with low or medium spectral resolution (R = 2000-20 000). Methods: After the astrophysical calibration of the oscillator strengths of 4643 absorption lines covering the wavelength ranges 5212-6860 Å and 8400-8924 Å, we constructed a library that contains the equivalent widths (EW) of these lines for a grid of stellar parameters. The EWs of each line are fit by a polynomial function that describes the EW of the line as a function of the stellar parameters. The coefficients of these polynomial functions are stored in a library called the "GCOG library". SP_Ace, a code written in FORTRAN95, uses the GCOG library to compute the EWs of the lines, constructs models of spectra as a function of the stellar parameters and abundances, and searches for the model that minimizes the χ2 deviation when compared to the observed spectrum. The code has been tested on synthetic and real spectra for a wide range of signal-to-noise and spectral resolutions. Results: SP_Ace derives stellar parameters such as Teff, log g, [M/H], and chemical abundances of up to ten elements for low to medium resolution spectra of FGK-type stars with precision comparable to the one usually obtained with spectra of higher resolution. Systematic errors in stellar parameters and chemical abundances are presented and identified with tests on synthetic and real spectra. Stochastic errors are automatically estimated by the code for all the parameters. A simple Web front end of SP_Ace can be found at http://dc.g-vo.org/SP_ACE while the source code will be published soon. Full Tables D.1-D.3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/587/A2

Thermo-msf-parser: an open source Java library to parse and visualize Thermo Proteome Discoverer msf files.

PubMed

Colaert, Niklaas; Barsnes, Harald; Vaudel, Marc; Helsens, Kenny; Timmerman, Evy; Sickmann, Albert; Gevaert, Kris; Martens, Lennart

2011-08-05

The Thermo Proteome Discoverer program integrates both peptide identification and quantification into a single workflow for peptide-centric proteomics. Furthermore, its close integration with Thermo mass spectrometers has made it increasingly popular in the field. Here, we present a Java library to parse the msf files that constitute the output of Proteome Discoverer. The parser is also implemented as a graphical user interface allowing convenient access to the information found in the msf files, and in Rover, a program to analyze and validate quantitative proteomics information. All code, binaries, and documentation is freely available at http://thermo-msf-parser.googlecode.com.

CESAR5.3: Isotopic depletion for Research and Testing Reactor decommissioning

NASA Astrophysics Data System (ADS)

Ritter, Guillaume; Eschbach, Romain; Girieud, Richard; Soulard, Maxime

2018-05-01

CESAR stands in French for "simplified depletion applied to reprocessing". The current version is now number 5.3 as it started 30 years ago from a long lasting cooperation with ORANO, co-owner of the code with CEA. This computer code can characterize several types of nuclear fuel assemblies, from the most regular PWR power plants to the most unexpected gas cooled and graphite moderated old timer research facility. Each type of fuel can also include numerous ranges of compositions like UOX, MOX, LEU or HEU. Such versatility comes from a broad catalog of cross section libraries, each corresponding to a specific reactor and fuel matrix design. CESAR goes beyond fuel characterization and can also provide an evaluation of structural materials activation. The cross-sections libraries are generated using the most refined assembly or core level transport code calculation schemes (CEA APOLLO2 or ERANOS), based on the European JEFF3.1.1 nuclear data base. Each new CESAR self shielded cross section library benefits all most recent CEA recommendations as for deterministic physics options. Resulting cross sections are organized as a function of burn up and initial fuel enrichment which allows to condensate this costly process into a series of Legendre polynomials. The final outcome is a fast, accurate and compact CESAR cross section library. Each library is fully validated, against a stochastic transport code (CEA TRIPOLI 4) if needed and against a reference depletion code (CEA DARWIN). Using CESAR does not require any of the neutron physics expertise implemented into cross section libraries generation. It is based on top quality nuclear data (JEFF3.1.1 for ˜400 isotopes) and includes up to date Bateman equation solving algorithms. However, defining a CESAR computation case can be very straightforward. Most results are only 3 steps away from any beginner's ambition: Initial composition, in core depletion and pool decay scenario. On top of a simple utilization architecture, CESAR includes a portable Graphical User Interface which can be broadly deployed in R&D or industrial facilities. Aging facilities currently face decommissioning and dismantling issues. This way to the end of the nuclear fuel cycle requires a careful assessment of source terms in the fuel, core structures and all parts of a facility that must be disposed of with "industrial nuclear" constraints. In that perspective, several CESAR cross section libraries were constructed for early CEA Research and Testing Reactors (RTR's). The aim of this paper is to describe how CESAR operates and how it can be used to help these facilities care for waste disposal, nuclear materials transport or basic safety cases. The test case will be based on the PHEBUS Facility located at CEA - Cadarache.

Main functions, recent updates, and applications of Synchrotron Radiation Workshop code

NASA Astrophysics Data System (ADS)

Chubar, Oleg; Rakitin, Maksim; Chen-Wiegart, Yu-Chen Karen; Chu, Yong S.; Fluerasu, Andrei; Hidas, Dean; Wiegart, Lutz

2017-08-01

The paper presents an overview of the main functions and new application examples of the "Synchrotron Radiation Workshop" (SRW) code. SRW supports high-accuracy calculations of different types of synchrotron radiation, and simulations of propagation of fully-coherent radiation wavefronts, partially-coherent radiation from a finite-emittance electron beam of a storage ring source, and time-/frequency-dependent radiation pulses of a free-electron laser, through X-ray optical elements of a beamline. An extended library of physical-optics "propagators" for different types of reflective, refractive and diffractive X-ray optics with its typical imperfections, implemented in SRW, enable simulation of practically any X-ray beamline in a modern light source facility. The high accuracy of calculation methods used in SRW allows for multiple applications of this code, not only in the area of development of instruments and beamlines for new light source facilities, but also in areas such as electron beam diagnostics, commissioning and performance benchmarking of insertion devices and individual X-ray optical elements of beamlines. Applications of SRW in these areas, facilitating development and advanced commissioning of beamlines at the National Synchrotron Light Source II (NSLS-II), are described.

A norming study and library of 203 dance movements.

PubMed

Christensen, Julia F; Nadal, Marcos; Cela-Conde, Camilo José

2014-01-01

Dance stimuli have been used in experimental studies of (i) how movement is processed in the brain; (ii) how affect is perceived from bodily movement; and (iii) how dance can be a source of aesthetic experience. However, stimulus materials across--and even within--these three domains of research have varied considerably. Thus, integrative conclusions remain elusive. Moreover, concerns have been raised that the movements selected for such stimuli are qualitatively too different from the actual art form dance, potentially introducing noise in the data. We propose a library of dance stimuli which responds to the stimuli requirements and design criteria of these three areas of research, while at the same time respecting a dance art-historical perspective, offering greater ecological validity as compared with previous dance stimulus sets. The stimuli are 5-6 s long video clips, selected from genuine ballet performances. Following a number of coding experiments, the resulting stimulus library comprises 203 ballet dance stimuli coded in (i) 25 qualitative and quantitative movement variables; (ii) affective valence and arousal; and (iii) the aesthetic qualities beauty, liking, and interest. An Excel spreadsheet with these data points accompanies this manuscript, and the stimuli can be obtained from the authors upon request.

MEMOPS: data modelling and automatic code generation.

PubMed

Fogh, Rasmus H; Boucher, Wayne; Ionides, John M C; Vranken, Wim F; Stevens, Tim J; Laue, Ernest D

2010-03-25

In recent years the amount of biological data has exploded to the point where much useful information can only be extracted by complex computational analyses. Such analyses are greatly facilitated by metadata standards, both in terms of the ability to compare data originating from different sources, and in terms of exchanging data in standard forms, e.g. when running processes on a distributed computing infrastructure. However, standards thrive on stability whereas science tends to constantly move, with new methods being developed and old ones modified. Therefore maintaining both metadata standards, and all the code that is required to make them useful, is a non-trivial problem. Memops is a framework that uses an abstract definition of the metadata (described in UML) to generate internal data structures and subroutine libraries for data access (application programming interfaces--APIs--currently in Python, C and Java) and data storage (in XML files or databases). For the individual project these libraries obviate the need for writing code for input parsing, validity checking or output. Memops also ensures that the code is always internally consistent, massively reducing the need for code reorganisation. Across a scientific domain a Memops-supported data model makes it easier to support complex standards that can capture all the data produced in a scientific area, share them among all programs in a complex software pipeline, and carry them forward to deposition in an archive. The principles behind the Memops generation code will be presented, along with example applications in Nuclear Magnetic Resonance (NMR) spectroscopy and structural biology.

Integral experiments on thorium assemblies with D-T neutron source

NASA Astrophysics Data System (ADS)

Liu, Rong; Yang, Yiwei; Feng, Song; Zheng, Lei; Lai, Caifeng; Lu, Xinxin; Wang, Mei; Jiang, Li

2017-09-01

To validate nuclear data and code in the neutronics design of a hybrid reactor with thorium, integral experiments in two kinds of benchmark thorium assemblies with a D-T fusion neutron source have been performed. The one kind of 1D assemblies consists of polyethylene and depleted uranium shells. The other kind of 2D assemblies consists of three thorium oxide cylinders. The capture reaction rates, fission reaction rates, and (n, 2n) reaction rates in 232Th in the assemblies are measured by ThO2 foils. The leakage neutron spectra from the ThO2 cylinders are measured by a liquid scintillation detector. The experimental uncertainties in all the results are analyzed. The measured results are compared to the calculated ones with MCNP code and ENDF/B-VII.0 library data.

QR Codes as Finding Aides: Linking Electronic and Print Library Resources

ERIC Educational Resources Information Center

Kane, Danielle; Schneidewind, Jeff

2011-01-01

As part of a focused, methodical, and evaluative approach to emerging technologies, QR codes are one of many new technologies being used by the UC Irvine Libraries. QR codes provide simple connections between print and virtual resources. In summer 2010, a small task force began to investigate how QR codes could be used to provide information and…

ALPHACAL: A new user-friendly tool for the calibration of alpha-particle sources.

PubMed

Timón, A Fernández; Vargas, M Jurado; Gallardo, P Álvarez; Sánchez-Oro, J; Peralta, L

2018-05-01

In this work, we present and describe the program ALPHACAL, specifically developed for the calibration of alpha-particle sources. It is therefore more user-friendly and less time-consuming than multipurpose codes developed for a wide range of applications. The program is based on the recently developed code AlfaMC, which simulates specifically the transport of alpha particles. Both cylindrical and point sources mounted on the surface of polished backings can be simulated, as is the convention in experimental measurements of alpha-particle sources. In addition to the efficiency calculation and determination of the backscattering coefficient, some additional tools are available to the user, like the visualization of energy spectrum, use of energy cut-off or low-energy tail corrections. ALPHACAL has been implemented in C++ language using QT library, so it is available for Windows, MacOs and Linux platforms. It is free and can be provided under request to the authors. Copyright © 2018 Elsevier Ltd. All rights reserved.

A Python package for parsing, validating, mapping and formatting sequence variants using HGVS nomenclature.

PubMed

Hart, Reece K; Rico, Rudolph; Hare, Emily; Garcia, John; Westbrook, Jody; Fusaro, Vincent A

2015-01-15

Biological sequence variants are commonly represented in scientific literature, clinical reports and databases of variation using the mutation nomenclature guidelines endorsed by the Human Genome Variation Society (HGVS). Despite the widespread use of the standard, no freely available and comprehensive programming libraries are available. Here we report an open-source and easy-to-use Python library that facilitates the parsing, manipulation, formatting and validation of variants according to the HGVS specification. The current implementation focuses on the subset of the HGVS recommendations that precisely describe sequence-level variation relevant to the application of high-throughput sequencing to clinical diagnostics. The package is released under the Apache 2.0 open-source license. Source code, documentation and issue tracking are available at http://bitbucket.org/hgvs/hgvs/. Python packages are available at PyPI (https://pypi.python.org/pypi/hgvs). Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press.

A Python package for parsing, validating, mapping and formatting sequence variants using HGVS nomenclature

PubMed Central

Hart, Reece K.; Rico, Rudolph; Hare, Emily; Garcia, John; Westbrook, Jody; Fusaro, Vincent A.

2015-01-01

Summary: Biological sequence variants are commonly represented in scientific literature, clinical reports and databases of variation using the mutation nomenclature guidelines endorsed by the Human Genome Variation Society (HGVS). Despite the widespread use of the standard, no freely available and comprehensive programming libraries are available. Here we report an open-source and easy-to-use Python library that facilitates the parsing, manipulation, formatting and validation of variants according to the HGVS specification. The current implementation focuses on the subset of the HGVS recommendations that precisely describe sequence-level variation relevant to the application of high-throughput sequencing to clinical diagnostics. Availability and implementation: The package is released under the Apache 2.0 open-source license. Source code, documentation and issue tracking are available at http://bitbucket.org/hgvs/hgvs/. Python packages are available at PyPI (https://pypi.python.org/pypi/hgvs). Contact: reecehart@gmail.com Supplementary information: Supplementary data are available at Bioinformatics online. PMID:25273102

AN OPEN-SOURCE NEUTRINO RADIATION HYDRODYNAMICS CODE FOR CORE-COLLAPSE SUPERNOVAE

DOE Office of Scientific and Technical Information (OSTI.GOV)

O’Connor, Evan, E-mail: evanoconnor@ncsu.edu; CITA, Canadian Institute for Theoretical Astrophysics, Toronto, M5S 3H8

2015-08-15

We present an open-source update to the spherically symmetric, general-relativistic hydrodynamics, core-collapse supernova (CCSN) code GR1D. The source code is available at http://www.GR1Dcode.org. We extend its capabilities to include a general-relativistic treatment of neutrino transport based on the moment formalisms of Shibata et al. and Cardall et al. We pay special attention to implementing and testing numerical methods and approximations that lessen the computational demand of the transport scheme by removing the need to invert large matrices. This is especially important for the implementation and development of moment-like transport methods in two and three dimensions. A critical component of neutrinomore » transport calculations is the neutrino–matter interaction coefficients that describe the production, absorption, scattering, and annihilation of neutrinos. In this article we also describe our open-source neutrino interaction library NuLib (available at http://www.nulib.org). We believe that an open-source approach to describing these interactions is one of the major steps needed to progress toward robust models of CCSNe and robust predictions of the neutrino signal. We show, via comparisons to full Boltzmann neutrino-transport simulations of CCSNe, that our neutrino transport code performs remarkably well. Furthermore, we show that the methods and approximations we employ to increase efficiency do not decrease the fidelity of our results. We also test the ability of our general-relativistic transport code to model failed CCSNe by evolving a 40-solar-mass progenitor to the onset of collapse to a black hole.« less

Graphical Representation of Parallel Algorithmic Processes

DTIC Science & Technology

1990-12-01

interface with the AAARF main process . The source code for the AAARF class-common library is in the common subdi- rectory and consists of the following files... for public release; distribution unlimited AFIT/GCE/ENG/90D-07 Graphical Representation of Parallel Algorithmic Processes THESIS Presented to the...goal of this study is to develop an algorithm animation facility for parallel processes executing on different architectures, from multiprocessor

The Primary Care Electronic Library: RSS feeds using SNOMED-CT indexing for dynamic content delivery.

PubMed

Robinson, Judas; de Lusignan, Simon; Kostkova, Patty; Madge, Bruce; Marsh, A; Biniaris, C

2006-01-01

Rich Site Summary (RSS) feeds are a method for disseminating and syndicating the contents of a website using extensible mark-up language (XML). The Primary Care Electronic Library (PCEL) distributes recent additions to the site in the form of an RSS feed. When new resources are added to PCEL, they are manually assigned medical subject headings (MeSH terms), which are then automatically mapped to SNOMED-CT terms using the Unified Medical Language System (UMLS) Metathesaurus. The library is thus searchable using MeSH or SNOMED-CT. Our syndicate partner wished to have remote access to PCEL coronary heart disease (CHD) information resources based on SNOMED-CT search terms. To pilot the supply of relevant information resources in response to clinically coded requests, using RSS syndication for transmission between web servers. Our syndicate partner provided a list of CHD SNOMED-CT terms to its end-users, a list which was coded according to UMLS specifications. When the end-user requested relevant information resources, this request was relayed from our syndicate partner's web server to the PCEL web server. The relevant resources were retrieved from the PCEL MySQL database. This database is accessed using a server side scripting language (PHP), which enables the production of dynamic RSS feeds on the basis of Source Asserted Identifiers (CODEs) contained in UMLS. Retrieving resources using SNOMED-CT terms using syndication can be used to build a functioning application. The process from request to display of syndicated resources took less than one second. The results of the pilot illustrate that it is possible to exchange data between servers using RSS syndication. This method could be utilised dynamically to supply digital library resources to a clinical system with SNOMED-CT data used as the standard of reference.

Comparison of the thermal neutron scattering treatment in MCNP6 and GEANT4 codes

NASA Astrophysics Data System (ADS)

Tran, H. N.; Marchix, A.; Letourneau, A.; Darpentigny, J.; Menelle, A.; Ott, F.; Schwindling, J.; Chauvin, N.

2018-06-01

To ensure the reliability of simulation tools, verification and comparison should be made regularly. This paper describes the work performed in order to compare the neutron transport treatment in MCNP6.1 and GEANT4-10.3 in the thermal energy range. This work focuses on the thermal neutron scattering processes for several potential materials which would be involved in the neutron source designs of Compact Accelerator-based Neutrons Sources (CANS), such as beryllium metal, beryllium oxide, polyethylene, graphite, para-hydrogen, light water, heavy water, aluminium and iron. Both thermal scattering law and free gas model, coming from the evaluated data library ENDF/B-VII, were considered. It was observed that the GEANT4.10.03-patch2 version was not able to account properly the coherent elastic process occurring in crystal lattice. This bug is treated in this work and it should be included in the next release of the code. Cross section sampling and integral tests have been performed for both simulation codes showing a fair agreement between the two codes for most of the materials except for iron and aluminium.

Seeing the Invisible: Embedding Tests in Code That Cannot be Modified

NASA Technical Reports Server (NTRS)

O'Malley, Owen; Mansouri-Samani, Masoud; Mehlitz, Peter; Penix, John

2005-01-01

The difficulty of characterizing and observing valid software behavior during testing can be very difficult in flight systems. To address this issue, we evaluated several approaches to increasing test observability on the Shuttle Abort Flight Management (SAFM) system. To increase test observability, we added probes into the running system to evaluate the internal state and analyze test data. To minimize the impact of the instrumentation and reduce manual effort, we used Aspect-Oriented Programming (AOP) tools to instrument the source code. We developed and elicited a spectrum of properties, from generic to application specific properties, to be monitored via the instrumentation. To evaluate additional approaches, SAFM was ported to Linux, enabling the use of gcov for measuring test coverage, Valgrind for looking for memory usage errors, and libraries for finding non-normal floating point values. An in-house C++ source code scanning tool was also used to identify violations of SAFM coding standards, and other potentially problematic C++ constructs. Using these approaches with the existing test data sets, we were able to verify several important properties, confirm several problems and identify some previously unidentified issues.

Biopython: freely available Python tools for computational molecular biology and bioinformatics.

PubMed

Cock, Peter J A; Antao, Tiago; Chang, Jeffrey T; Chapman, Brad A; Cox, Cymon J; Dalke, Andrew; Friedberg, Iddo; Hamelryck, Thomas; Kauff, Frank; Wilczynski, Bartek; de Hoon, Michiel J L

2009-06-01

The Biopython project is a mature open source international collaboration of volunteer developers, providing Python libraries for a wide range of bioinformatics problems. Biopython includes modules for reading and writing different sequence file formats and multiple sequence alignments, dealing with 3D macro molecular structures, interacting with common tools such as BLAST, ClustalW and EMBOSS, accessing key online databases, as well as providing numerical methods for statistical learning. Biopython is freely available, with documentation and source code at (www.biopython.org) under the Biopython license.

Nursing staff connect libraries with improving patient care but not with achieving organisational objectives: a grounded theory approach.

PubMed

Chamberlain, David; Brook, Richard

2014-03-01

Health organisations are often driven by specific targets defined by mission statements, aims and objectives to improve patient care. Health libraries need to demonstrate that they contribute to organisational objectives, but it is not clear how nurses view that contribution. To investigate ward nursing staff motivations, their awareness of ward and organisational objectives; and their attitudes towards the contribution of health library services to improving patient care. Qualitative research using focus group data was combined with content analysis of literature evidence and library statistics (quantitative data). Data were analysed using thematic coding, divided into five group themes: understanding of Trust, Ward and Personal objectives, use of Library, use of other information sources, quality and Issues. Four basic social-psychological processes were then developed. Behaviour indicates low awareness of organisational objectives despite patient-centric motivation. High awareness of library services is shown with some connection made by ward staff between improved knowledge and improved patient care. There was a two-tiered understanding of ward objectives and library services, based on level of seniority. However, evidence-based culture needs to be intrinsic in the organisation before all staff benefit. Libraries can actively engage in this at ward and board level and improve patient care by supporting organisational objectives. © 2014 The author. Health Information and Libraries Journal © 2014 Health Libraries Group.

Support of Multidimensional Parallelism in the OpenMP Programming Model

NASA Technical Reports Server (NTRS)

Jin, Hao-Qiang; Jost, Gabriele

2003-01-01

OpenMP is the current standard for shared-memory programming. While providing ease of parallel programming, the OpenMP programming model also has limitations which often effect the scalability of applications. Examples for these limitations are work distribution and point-to-point synchronization among threads. We propose extensions to the OpenMP programming model which allow the user to easily distribute the work in multiple dimensions and synchronize the workflow among the threads. The proposed extensions include four new constructs and the associated runtime library. They do not require changes to the source code and can be implemented based on the existing OpenMP standard. We illustrate the concept in a prototype translator and test with benchmark codes and a cloud modeling code.

Testing of ENDF71x: A new ACE-formatted neutron data library based on ENDF/B-VII.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardiner, S. J.; Conlin, J. L.; Kiedrowski, B. C.

The ENDF71x library [1] is the most thoroughly tested set of ACE-format data tables ever released by the Nuclear Data Team at Los Alamos National Laboratory (LANL). It is based on ENDF/B-VII. 1, the most recently released set of evaluated nuclear data files produced by the US Cross Section Evaluation Working Group (CSEWG). A variety of techniques were used to test and verify the ENDF7 1x library before its public release. These include the use of automated checking codes written by members of the Nuclear Data Team, visual inspections of key neutron data, MCNP6 calculations designed to test data formore » every included combination of isotope and temperature as comprehensively as possible, and direct comparisons between ENDF71x and previous ACE library releases. Visual inspection of some of the most important neutron data revealed energy balance problems and unphysical discontinuities in the cross sections for some nuclides. Doppler broadening of the total cross sections with increasing temperature was found to be qualitatively correct. Test calculations performed using MCNP prompted two modifications to the MCNP6 source code and also exposed bad secondary neutron yields for {sup 231,233}Pa that are present in both ENDF/B-VII.1 and ENDF/B-VII.0. A comparison of ENDF71x with its predecessor ACE library, ENDF70, showed that dramatic changes have been made in the neutron cross section data for a number of isotopes between ENDF/B-VII.0 and ENDF/B-VII.1. Based on the results of these verification tests and the validation tests performed by Kahler, et al. [2], the ENDF71x library is recommended for use in all Monte Carlo applications. (authors)« less

Random sampling and validation of covariance matrices of resonance parameters

NASA Astrophysics Data System (ADS)

Plevnik, Lucijan; Zerovnik, Gašper

2017-09-01

Analytically exact methods for random sampling of arbitrary correlated parameters are presented. Emphasis is given on one hand on the possible inconsistencies in the covariance data, concentrating on the positive semi-definiteness and consistent sampling of correlated inherently positive parameters, and on the other hand on optimization of the implementation of the methods itself. The methods have been applied in the program ENDSAM, written in the Fortran language, which from a file from a nuclear data library of a chosen isotope in ENDF-6 format produces an arbitrary number of new files in ENDF-6 format which contain values of random samples of resonance parameters (in accordance with corresponding covariance matrices) in places of original values. The source code for the program ENDSAM is available from the OECD/NEA Data Bank. The program works in the following steps: reads resonance parameters and their covariance data from nuclear data library, checks whether the covariance data is consistent, and produces random samples of resonance parameters. The code has been validated with both realistic and artificial data to show that the produced samples are statistically consistent. Additionally, the code was used to validate covariance data in existing nuclear data libraries. A list of inconsistencies, observed in covariance data of resonance parameters in ENDF-VII.1, JEFF-3.2 and JENDL-4.0 is presented. For now, the work has been limited to resonance parameters, however the methods presented are general and can in principle be extended to sampling and validation of any nuclear data.

Seismo-Live: Training in Seismology with Jupyter Notebooks

NASA Astrophysics Data System (ADS)

Krischer, Lion; Tape, Carl; Igel, Heiner

2016-04-01

Seismological training tends to occur within the isolation of a particular institution with a limited set of tools (codes, libraries) that are often not transferrable outside. Here, we propose to overcome these limitations with a community-driven library of Jupyter notebooks dedicated to training on any aspect of seismology for purposes of education and outreach, on-site or archived tutorials for codes, classroom instruction, and research. A Jupyter notebook (jupyter.org) is an open-source interactive computational environment that allows combining code execution, rich text, mathematics, and plotting. It can be considered a platform that supports reproducible research, as all inputs and outputs may be stored. Text, external graphics, equations can be handled using Markdown (incl. LaTeX) format. Jupyter notebooks are driven by standard web browsers, can be easily exchanged in text format, or converted to other documents (e.g. PDF, slide shows). They provide an ideal format for practical training in seismology. A pilot-platform was setup with a dedicated server such that the Jupyter notebooks can be run in any browser (PC, notepad, smartphone). We show the functionalities of the Seismo-Live platform with examples from computational seismology, seismic data access and processing using the ObsPy library, seismic inverse problems, and others. The current examples are all using the Python programming language but any free language can be used. Potentially, such community platforms could be integrated with the EPOS-IT infrastructure and extended to other fields of Earth sciences.

RINGMesh: A programming library for developing mesh-based geomodeling applications

NASA Astrophysics Data System (ADS)

Pellerin, Jeanne; Botella, Arnaud; Bonneau, François; Mazuyer, Antoine; Chauvin, Benjamin; Lévy, Bruno; Caumon, Guillaume

2017-07-01

RINGMesh is a C++ open-source programming library for manipulating discretized geological models. It is designed to ease the development of applications and workflows that use discretized 3D models. It is neither a geomodeler, nor a meshing software. RINGMesh implements functionalities to read discretized surface-based or volumetric structural models and to check their validity. The models can be then exported in various file formats. RINGMesh provides data structures to represent geological structural models, either defined by their discretized boundary surfaces, and/or by discretized volumes. A programming interface allows to develop of new geomodeling methods, and to plug in external software. The goal of RINGMesh is to help researchers to focus on the implementation of their specific method rather than on tedious tasks common to many applications. The documented code is open-source and distributed under the modified BSD license. It is available at https://www.ring-team.org/index.php/software/ringmesh.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singleton, Jr., Robert; Israel, Daniel M.; Doebling, Scott William

For code verification, one compares the code output against known exact solutions. There are many standard test problems used in this capacity, such as the Noh and Sedov problems. ExactPack is a utility that integrates many of these exact solution codes into a common API (application program interface), and can be used as a stand-alone code or as a python package. ExactPack consists of python driver scripts that access a library of exact solutions written in Fortran or Python. The spatial profiles of the relevant physical quantities, such as the density, fluid velocity, sound speed, or internal energy, are returnedmore » at a time specified by the user. The solution profiles can be viewed and examined by a command line interface or a graphical user interface, and a number of analysis tools and unit tests are also provided. We have documented the physics of each problem in the solution library, and provided complete documentation on how to extend the library to include additional exact solutions. ExactPack’s code architecture makes it easy to extend the solution-code library to include additional exact solutions in a robust, reliable, and maintainable manner.« less

Overview of Particle and Heavy Ion Transport Code System PHITS

NASA Astrophysics Data System (ADS)

Sato, Tatsuhiko; Niita, Koji; Matsuda, Norihiro; Hashimoto, Shintaro; Iwamoto, Yosuke; Furuta, Takuya; Noda, Shusaku; Ogawa, Tatsuhiko; Iwase, Hiroshi; Nakashima, Hiroshi; Fukahori, Tokio; Okumura, Keisuke; Kai, Tetsuya; Chiba, Satoshi; Sihver, Lembit

2014-06-01

A general purpose Monte Carlo Particle and Heavy Ion Transport code System, PHITS, is being developed through the collaboration of several institutes in Japan and Europe. The Japan Atomic Energy Agency is responsible for managing the entire project. PHITS can deal with the transport of nearly all particles, including neutrons, protons, heavy ions, photons, and electrons, over wide energy ranges using various nuclear reaction models and data libraries. It is written in Fortran language and can be executed on almost all computers. All components of PHITS such as its source, executable and data-library files are assembled in one package and then distributed to many countries via the Research organization for Information Science and Technology, the Data Bank of the Organization for Economic Co-operation and Development's Nuclear Energy Agency, and the Radiation Safety Information Computational Center. More than 1,000 researchers have been registered as PHITS users, and they apply the code to various research and development fields such as nuclear technology, accelerator design, medical physics, and cosmic-ray research. This paper briefly summarizes the physics models implemented in PHITS, and introduces some important functions useful for specific applications, such as an event generator mode and beam transport functions.

Advanced complex trait analysis.

PubMed

Gray, A; Stewart, I; Tenesa, A

2012-12-01

The Genome-wide Complex Trait Analysis (GCTA) software package can quantify the contribution of genetic variation to phenotypic variation for complex traits. However, as those datasets of interest continue to increase in size, GCTA becomes increasingly computationally prohibitive. We present an adapted version, Advanced Complex Trait Analysis (ACTA), demonstrating dramatically improved performance. We restructure the genetic relationship matrix (GRM) estimation phase of the code and introduce the highly optimized parallel Basic Linear Algebra Subprograms (BLAS) library combined with manual parallelization and optimization. We introduce the Linear Algebra PACKage (LAPACK) library into the restricted maximum likelihood (REML) analysis stage. For a test case with 8999 individuals and 279,435 single nucleotide polymorphisms (SNPs), we reduce the total runtime, using a compute node with two multi-core Intel Nehalem CPUs, from ∼17 h to ∼11 min. The source code is fully available under the GNU Public License, along with Linux binaries. For more information see http://www.epcc.ed.ac.uk/software-products/acta. a.gray@ed.ac.uk Supplementary data are available at Bioinformatics online.

MODIS Technical Report Series. Volume 4: MODIS data access user's guide: Scan cube format

NASA Technical Reports Server (NTRS)

Kalb, Virginia L.; Goff, Thomas E.

1994-01-01

The software described in this document provides I/O functions to be used with Moderate Resolution Spectroradiometer (MODIS) level 1 and 2 data, and could be easily extended to other data sources. This data is in a scan cube data format: a 3-dimensional ragged array containing multiple bands which have resolutions ranging from 250 to 1000 meters. The complexity of the data structure is handled internally by the library. The I/O calls allow the user to access any pixel in any band through 'C' structure syntax. The high MODIS data volume (approaching half a terabyte per day) has been a driving factor in the library design. To avoid recopying data for user access, all I/O is performed through dynamic 'C' pointer manipulation. This manual contains background material on MODIS, several coding examples of library usage, in-depth discussions of each function, reference 'man' type pages, and several appendices with details of the included files used to customize a user's data product for use with the library.

libSRES: a C library for stochastic ranking evolution strategy for parameter estimation.

PubMed

Ji, Xinglai; Xu, Ying

2006-01-01

Estimation of kinetic parameters in a biochemical pathway or network represents a common problem in systems studies of biological processes. We have implemented a C library, named libSRES, to facilitate a fast implementation of computer software for study of non-linear biochemical pathways. This library implements a (mu, lambda)-ES evolutionary optimization algorithm that uses stochastic ranking as the constraint handling technique. Considering the amount of computing time it might require to solve a parameter-estimation problem, an MPI version of libSRES is provided for parallel implementation, as well as a simple user interface. libSRES is freely available and could be used directly in any C program as a library function. We have extensively tested the performance of libSRES on various pathway parameter-estimation problems and found its performance to be satisfactory. The source code (in C) is free for academic users at http://csbl.bmb.uga.edu/~jix/science/libSRES/

Muxstep: an open-source C ++ multiplex HMM library for making inferences on multiple data types.

PubMed

Veličković, Petar; Liò, Pietro

2016-08-15

With the development of experimental methods and technology, we are able to reliably gain access to data in larger quantities, dimensions and types. This has great potential for the improvement of machine learning (as the learning algorithms have access to a larger space of information). However, conventional machine learning approaches used thus far on single-dimensional data inputs are unlikely to be expressive enough to accurately model the problem in higher dimensions; in fact, it should generally be most suitable to represent our underlying models as some form of complex networksng;nsio with nontrivial topological features. As the first step in establishing such a trend, we present MUXSTEP: , an open-source library utilising multiplex networks for the purposes of binary classification on multiple data types. The library is designed to be used out-of-the-box for developing models based on the multiplex network framework, as well as easily modifiable to suit problem modelling needs that may differ significantly from the default approach described. The full source code is available on GitHub: https://github.com/PetarV-/muxstep petar.velickovic@cl.cam.ac.uk Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Deuteron nuclear data for the design of accelerator-based neutron sources: Measurement, model analysis, evaluation, and application

NASA Astrophysics Data System (ADS)

Watanabe, Yukinobu; Kin, Tadahiro; Araki, Shouhei; Nakayama, Shinsuke; Iwamoto, Osamu

2017-09-01

A comprehensive research program on deuteron nuclear data motivated by development of accelerator-based neutron sources is being executed. It is composed of measurements of neutron and gamma-ray yields and production cross sections, modelling of deuteron-induced reactions and code development, nuclear data evaluation and benchmark test, and its application to medical radioisotopes production. The goal of this program is to develop a state-of-the-art deuteron nuclear data library up to 200 MeV which will be useful for the design of future (d,xn) neutron sources. The current status and future plan are reviewed.

Building a Snow Data Management System using Open Source Software (and IDL)

NASA Astrophysics Data System (ADS)

Goodale, C. E.; Mattmann, C. A.; Ramirez, P.; Hart, A. F.; Painter, T.; Zimdars, P. A.; Bryant, A.; Brodzik, M.; Skiles, M.; Seidel, F. C.; Rittger, K. E.

2012-12-01

At NASA's Jet Propulsion Laboratory free and open source software is used everyday to support a wide range of projects, from planetary to climate to research and development. In this abstract I will discuss the key role that open source software has played in building a robust science data processing pipeline for snow hydrology research, and how the system is also able to leverage programs written in IDL, making JPL's Snow Data System a hybrid of open source and proprietary software. Main Points: - The Design of the Snow Data System (illustrate how the collection of sub-systems are combined to create a complete data processing pipeline) - Discuss the Challenges of moving from a single algorithm on a laptop, to running 100's of parallel algorithms on a cluster of servers (lesson's learned) - Code changes - Software license related challenges - Storage Requirements - System Evolution (from data archiving, to data processing, to data on a map, to near-real-time products and maps) - Road map for the next 6 months (including how easily we re-used the snowDS code base to support the Airborne Snow Observatory Mission) Software in Use and their Software Licenses: IDL - Used for pre and post processing of data. Licensed under a proprietary software license held by Excelis. Apache OODT - Used for data management and workflow processing. Licensed under the Apache License Version 2. GDAL - Geospatial Data processing library used for data re-projection currently. Licensed under the X/MIT license. GeoServer - WMS Server. Licensed under the General Public License Version 2.0 Leaflet.js - Javascript web mapping library. Licensed under the Berkeley Software Distribution License. Python - Glue code and miscellaneous data processing support. Licensed under the Python Software Foundation License. Perl - Script wrapper for running the SCAG algorithm. Licensed under the General Public License Version 3. PHP - Front-end web application programming. Licensed under the PHP License Version 3.01

A user's guide to Sandia's latin hypercube sampling software : LHS UNIX library/standalone version.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swiler, Laura Painton; Wyss, Gregory Dane

2004-07-01

This document is a reference guide for the UNIX Library/Standalone version of the Latin Hypercube Sampling Software. This software has been developed to generate Latin hypercube multivariate samples. This version runs on Linux or UNIX platforms. This manual covers the use of the LHS code in a UNIX environment, run either as a standalone program or as a callable library. The underlying code in the UNIX Library/Standalone version of LHS is almost identical to the updated Windows version of LHS released in 1998 (SAND98-0210). However, some modifications were made to customize it for a UNIX environment and as a librarymore » that is called from the DAKOTA environment. This manual covers the use of the LHS code as a library and in the standalone mode under UNIX.« less

LLVM Infrastructure and Tools Project Summary

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCormick, Patrick Sean

2017-11-06

This project works with the open source LLVM Compiler Infrastructure (http://llvm.org) to provide tools and capabilities that address needs and challenges faced by ECP community (applications, libraries, and other components of the software stack). Our focus is on providing a more productive development environment that enables (i) improved compilation times and code generation for parallelism, (ii) additional features/capabilities within the design and implementations of LLVM components for improved platform/performance portability and (iii) improved aspects related to composition of the underlying implementation details of the programming environment, capturing resource utilization, overheads, etc. -- including runtime systems that are often not easilymore » addressed by application and library developers.« less

Calculations of the thermal and fast neutron fluxes in the Syrian miniature neutron source reactor using the MCNP-4C code.

PubMed

Khattab, K; Sulieman, I

2009-04-01

The MCNP-4C code, based on the probabilistic approach, was used to model the 3D configuration of the core of the Syrian miniature neutron source reactor (MNSR). The continuous energy neutron cross sections from the ENDF/B-VI library were used to calculate the thermal and fast neutron fluxes in the inner and outer irradiation sites of MNSR. The thermal fluxes in the MNSR inner irradiation sites were also measured experimentally by the multiple foil activation method ((197)Au (n, gamma) (198)Au and (59)Co (n, gamma) (60)Co). The foils were irradiated simultaneously in each of the five MNSR inner irradiation sites to measure the thermal neutron flux and the epithermal index in each site. The calculated and measured results agree well.

ANITA-2000 activation code package - updating of the decay data libraries and validation on the experimental data of the 14 MeV Frascati Neutron Generator

NASA Astrophysics Data System (ADS)

Frisoni, Manuela

2016-03-01

ANITA-2000 is a code package for the activation characterization of materials exposed to neutron irradiation released by ENEA to OECD-NEADB and ORNL-RSICC. The main component of the package is the activation code ANITA-4M that computes the radioactive inventory of a material exposed to neutron irradiation. The code requires the decay data library (file fl1) containing the quantities describing the decay properties of the unstable nuclides and the library (file fl2) containing the gamma ray spectra emitted by the radioactive nuclei. The fl1 and fl2 files of the ANITA-2000 code package, originally based on the evaluated nuclear data library FENDL/D-2.0, were recently updated on the basis of the JEFF-3.1.1 Radioactive Decay Data Library. This paper presents the results of the validation of the new fl1 decay data library through the comparison of the ANITA-4M calculated values with the measured electron and photon decay heats and activities of fusion material samples irradiated at the 14 MeV Frascati Neutron Generator (FNG) of the NEA-Frascati Research Centre. Twelve material samples were considered, namely: Mo, Cu, Hf, Mg, Ni, Cd, Sn, Re, Ti, W, Ag and Al. The ratios between calculated and experimental values (C/E) are shown and discussed in this paper.

NA-42 TI Shared Software Component Library FY2011 Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Knudson, Christa K.; Rutz, Frederick C.; Dorow, Kevin E.

The NA-42 TI program initiated an effort in FY2010 to standardize its software development efforts with the long term goal of migrating toward a software management approach that will allow for the sharing and reuse of code developed within the TI program, improve integration, ensure a level of software documentation, and reduce development costs. The Pacific Northwest National Laboratory (PNNL) has been tasked with two activities that support this mission. PNNL has been tasked with the identification, selection, and implementation of a Shared Software Component Library. The intent of the library is to provide a common repository that is accessiblemore » by all authorized NA-42 software development teams. The repository facilitates software reuse through a searchable and easy to use web based interface. As software is submitted to the repository, the component registration process captures meta-data and provides version control for compiled libraries, documentation, and source code. This meta-data is then available for retrieval and review as part of library search results. In FY2010, PNNL and staff from the Remote Sensing Laboratory (RSL) teamed up to develop a software application with the goal of replacing the aging Aerial Measuring System (AMS). The application under development includes an Advanced Visualization and Integration of Data (AVID) framework and associated AMS modules. Throughout development, PNNL and RSL have utilized a common AMS code repository for collaborative code development. The AMS repository is hosted by PNNL, is restricted to the project development team, is accessed via two different geographic locations and continues to be used. The knowledge gained from the collaboration and hosting of this repository in conjunction with PNNL software development and systems engineering capabilities were used in the selection of a package to be used in the implementation of the software component library on behalf of NA-42 TI. The second task managed by PNNL is the development and continued maintenance of the NA-42 TI Software Development Questionnaire. This questionnaire is intended to help software development teams working under NA-42 TI in documenting their development activities. When sufficiently completed, the questionnaire illustrates that the software development activities recorded incorporate significant aspects of the software engineering lifecycle. The questionnaire template is updated as comments are received from NA-42 and/or its development teams and revised versions distributed to those using the questionnaire. PNNL also maintains a list of questionnaire recipients. The blank questionnaire template, the AVID and AMS software being developed, and the completed AVID AMS specific questionnaire are being used as the initial content to be established in the TI Component Library. This report summarizes the approach taken to identify requirements, search for and evaluate technologies, and the approach taken for installation of the software needed to host the component library. Additionally, it defines the process by which users request access for the contribution and retrieval of library content.« less

FPT- FORTRAN PROGRAMMING TOOLS FOR THE DEC VAX

NASA Technical Reports Server (NTRS)

Ragosta, A. E.

1994-01-01

The FORTRAN Programming Tools (FPT) are a series of tools used to support the development and maintenance of FORTRAN 77 source codes. Included are a debugging aid, a CPU time monitoring program, source code maintenance aids, print utilities, and a library of useful, well-documented programs. These tools assist in reducing development time and encouraging high quality programming. Although intended primarily for FORTRAN programmers, some of the tools can be used on data files and other programming languages. BUGOUT is a series of FPT programs that have proven very useful in debugging a particular kind of error and in optimizing CPU-intensive codes. The particular type of error is the illegal addressing of data or code as a result of subtle FORTRAN errors that are not caught by the compiler or at run time. A TRACE option also allows the programmer to verify the execution path of a program. The TIME option assists the programmer in identifying the CPU-intensive routines in a program to aid in optimization studies. Program coding, maintenance, and print aids available in FPT include: routines for building standard format subprogram stubs; cleaning up common blocks and NAMELISTs; removing all characters after column 72; displaying two files side by side on a VT-100 terminal; creating a neat listing of a FORTRAN source code including a Table of Contents, an Index, and Page Headings; converting files between VMS internal format and standard carriage control format; changing text strings in a file without using EDT; and replacing tab characters with spaces. The library of useful, documented programs includes the following: time and date routines; a string categorization routine; routines for converting between decimal, hex, and octal; routines to delay process execution for a specified time; a Gaussian elimination routine for solving a set of simultaneous linear equations; a curve fitting routine for least squares fit to polynomial, exponential, and sinusoidal forms (with a screen-oriented editor); a cubic spline fit routine; a screen-oriented array editor; routines to support parsing; and various terminal support routines. These FORTRAN programming tools are written in FORTRAN 77 and ASSEMBLER for interactive and batch execution. FPT is intended for implementation on DEC VAX series computers operating under VMS. This collection of tools was developed in 1985.

DendroPy: a Python library for phylogenetic computing.

PubMed

Sukumaran, Jeet; Holder, Mark T

2010-06-15

DendroPy is a cross-platform library for the Python programming language that provides for object-oriented reading, writing, simulation and manipulation of phylogenetic data, with an emphasis on phylogenetic tree operations. DendroPy uses a splits-hash mapping to perform rapid calculations of tree distances, similarities and shape under various metrics. It contains rich simulation routines to generate trees under a number of different phylogenetic and coalescent models. DendroPy's data simulation and manipulation facilities, in conjunction with its support of a broad range of phylogenetic data formats (NEXUS, Newick, PHYLIP, FASTA, NeXML, etc.), allow it to serve a useful role in various phyloinformatics and phylogeographic pipelines. The stable release of the library is available for download and automated installation through the Python Package Index site (http://pypi.python.org/pypi/DendroPy), while the active development source code repository is available to the public from GitHub (http://github.com/jeetsukumaran/DendroPy).

Mr.CAS-A minimalistic (pure) Ruby CAS for fast prototyping and code generation

NASA Astrophysics Data System (ADS)

Ragni, Matteo

There are Computer Algebra System (CAS) systems on the market with complete solutions for manipulation of analytical models. But exporting a model that implements specific algorithms on specific platforms, for target languages or for particular numerical library, is often a rigid procedure that requires manual post-processing. This work presents a Ruby library that exposes core CAS capabilities, i.e. simplification, substitution, evaluation, etc. The library aims at programmers that need to rapidly prototype and generate numerical code for different target languages, while keeping separated mathematical expression from the code generation rules, where best practices for numerical conditioning are implemented. The library is written in pure Ruby language and is compatible with most Ruby interpreters.

An integrated runtime and compile-time approach for parallelizing structured and block structured applications

NASA Technical Reports Server (NTRS)

Agrawal, Gagan; Sussman, Alan; Saltz, Joel

1993-01-01

Scientific and engineering applications often involve structured meshes. These meshes may be nested (for multigrid codes) and/or irregularly coupled (called multiblock or irregularly coupled regular mesh problems). A combined runtime and compile-time approach for parallelizing these applications on distributed memory parallel machines in an efficient and machine-independent fashion was described. A runtime library which can be used to port these applications on distributed memory machines was designed and implemented. The library is currently implemented on several different systems. To further ease the task of application programmers, methods were developed for integrating this runtime library with compilers for HPK-like parallel programming languages. How this runtime library was integrated with the Fortran 90D compiler being developed at Syracuse University is discussed. Experimental results to demonstrate the efficacy of our approach are presented. A multiblock Navier-Stokes solver template and a multigrid code were experimented with. Our experimental results show that our primitives have low runtime communication overheads. Further, the compiler parallelized codes perform within 20 percent of the code parallelized by manually inserting calls to the runtime library.

Conversion of HSPF Legacy Model to a Platform-Independent, Open-Source Language

NASA Astrophysics Data System (ADS)

Heaphy, R. T.; Burke, M. P.; Love, J. T.

2015-12-01

Since its initial development over 30 years ago, the Hydrologic Simulation Program - FORTAN (HSPF) model has been used worldwide to support water quality planning and management. In the United States, HSPF receives widespread endorsement as a regulatory tool at all levels of government and is a core component of the EPA's Better Assessment Science Integrating Point and Nonpoint Sources (BASINS) system, which was developed to support nationwide Total Maximum Daily Load (TMDL) analysis. However, the model's legacy code and data management systems have limitations in their ability to integrate with modern software, hardware, and leverage parallel computing, which have left voids in optimization, pre-, and post-processing tools. Advances in technology and our scientific understanding of environmental processes that have occurred over the last 30 years mandate that upgrades be made to HSPF to allow it to evolve and continue to be a premiere tool for water resource planners. This work aims to mitigate the challenges currently facing HSPF through two primary tasks: (1) convert code to a modern widely accepted, open-source, high-performance computing (hpc) code; and (2) convert model input and output files to modern widely accepted, open-source, data model, library, and binary file format. Python was chosen as the new language for the code conversion. It is an interpreted, object-oriented, hpc code with dynamic semantics that has become one of the most popular open-source languages. While python code execution can be slow compared to compiled, statically typed programming languages, such as C and FORTRAN, the integration of Numba (a just-in-time specializing compiler) has allowed this challenge to be overcome. For the legacy model data management conversion, HDF5 was chosen to store the model input and output. The code conversion for HSPF's hydrologic and hydraulic modules has been completed. The converted code has been tested against HSPF's suite of "test" runs and shown good agreement and similar execution times while using the Numba compiler. Continued verification of the accuracy of the converted code against more complex legacy applications and improvement upon execution times by incorporating an intelligent network change detection tool is currently underway, and preliminary results will be presented.

Creating Tomorrow's Technologists: Contrasting Information Technology Curriculum in North American Library and Information Science Graduate Programs against Code4lib Job Listings

ERIC Educational Resources Information Center

Maceli, Monica

2015-01-01

This research study explores technology-related course offerings in ALA-accredited library and information science (LIS) graduate programs in North America. These data are juxtaposed against a text analysis of several thousand LIS-specific technology job listings from the Code4lib jobs website. Starting in 2003, as a popular library technology…

Appraisal of the Effectiveness of CODE; The Coordinated Delivery System for the South Central Research Library Council, January to December 1970.

ERIC Educational Resources Information Center

Faibisoff, Sylvia G.

A major concern of the South Central Research Library Council in establishing an interlibrary loan network was the development of a Coordinated Delivery system (CODE). Several means of delivery were considered--the U.S. mails, commercial trucking (Greyhound, United Parcel Service), and use of the public library system's delivery services. A…

Calculation and benchmarking of an azimuthal pressure vessel neutron fluence distribution using the BOXER code and scraping experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holzgrewe, F.; Hegedues, F.; Paratte, J.M.

1995-03-01

The light water reactor BOXER code was used to determine the fast azimuthal neutron fluence distribution at the inner surface of the reactor pressure vessel after the tenth cycle of a pressurized water reactor (PWR). Using a cross-section library in 45 groups, fixed-source calculations in transport theory and x-y geometry were carried out to determine the fast azimuthal neutron flux distribution at the inner surface of the pressure vessel for four different cycles. From these results, the fast azimuthal neutron fluence after the tenth cycle was estimated and compared with the results obtained from scraping test experiments. In these experiments,more » small samples of material were taken from the inner surface of the pressure vessel. The fast neutron fluence was then determined form the measured activity of the samples. Comparing the BOXER and scraping test results have maximal differences of 15%, which is very good, considering the factor of 10{sup 3} neutron attenuation between the reactor core and the pressure vessel. To compare the BOXER results with an independent code, the 21st cycle of the PWR was also calculated with the TWODANT two-dimensional transport code, using the same group structure and cross-section library. Deviations in the fast azimuthal flux distribution were found to be <3%, which verifies the accuracy of the BOXER results.« less

Implementationof a modular software system for multiphysical processes in porous media

NASA Astrophysics Data System (ADS)

Naumov, Dmitri; Watanabe, Norihiro; Bilke, Lars; Fischer, Thomas; Lehmann, Christoph; Rink, Karsten; Walther, Marc; Wang, Wenqing; Kolditz, Olaf

2016-04-01

Subsurface georeservoirs are a candidate technology for large scale energy storage required as part of the transition to renewable energy sources. The increased use of the subsurface results in competing interests and possible impacts on protected entities. To optimize and plan the use of the subsurface in large scale scenario analyses,powerful numerical frameworks are required that aid process understanding and can capture the coupled thermal (T), hydraulic (H), mechanical (M), and chemical (C) processes with high computational efficiency. Due to having a multitude of different couplings between basic T, H, M, or C processes and the necessity to implement new numerical schemes the development focus has moved to software's modularity. The decreased coupling between the components results in two major advantages: easier addition of specialized processes and improvement of the code's testability and therefore its quality. The idea of modularization is implemented on several levels, in addition to library based separation of the previous code version, by using generalized algorithms available in the Standard Template Library and the Boost library, relying on efficient implementations of liner algebra solvers, using concepts when designing new types, and localization of frequently accessed data structures. This procedure shows certain benefits for a flexible high-performance framework applied to the analysis of multipurpose georeservoirs.

Revised Extended Grid Library

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martz, Roger L.

The Revised Eolus Grid Library (REGL) is a mesh-tracking library that was developed for use with the MCNP6TM computer code so that (radiation) particles can track on an unstructured mesh. The unstructured mesh is a finite element representation of any geometric solid model created with a state-of-the-art CAE/CAD tool. The mesh-tracking library is written using modern Fortran and programming standards; the library is Fortran 2003 compliant. The library was created with a defined application programmer interface (API) so that it could easily integrate with other particle tracking/transport codes. The library does not handle parallel processing via the message passing interfacemore » (mpi), but has been used successfully where the host code handles the mpi calls. The library is thread-safe and supports the OpenMP paradigm. As a library, all features are available through the API and overall a tight coupling between it and the host code is required. Features of the library are summarized with the following list: Can accommodate first and second order 4, 5, and 6-sided polyhedra; any combination of element types may appear in a single geometry model; parts may not contain tetrahedra mixed with other element types; pentahedra and hexahedra can be together in the same part; robust handling of overlaps and gaps; tracks element-to-element to produce path length results at the element level; finds element numbers for a given mesh location; finds intersection points on element faces for the particle tracks; produce a data file for post processing results analysis; reads Abaqus .inp input (ASCII) files to obtain information for the global mesh-model; supports parallel input processing via mpi; and support parallel particle transport by both mpi and OpenMP.« less

JAMI: a Java library for molecular interactions and data interoperability.

PubMed

Sivade Dumousseau, M; Koch, M; Shrivastava, A; Alonso-López, D; De Las Rivas, J; Del-Toro, N; Combe, C W; Meldal, B H M; Heimbach, J; Rappsilber, J; Sullivan, J; Yehudi, Y; Orchard, S

2018-04-11

A number of different molecular interactions data download formats now exist, designed to allow access to these valuable data by diverse user groups. These formats include the PSI-XML and MITAB standard interchange formats developed by Molecular Interaction workgroup of the HUPO-PSI in addition to other, use-specific downloads produced by other resources. The onus is currently on the user to ensure that a piece of software is capable of read/writing all necessary versions of each format. This problem may increase, as data providers strive to meet ever more sophisticated user demands and data types. A collaboration between EMBL-EBI and the University of Cambridge has produced JAMI, a single library to unify standard molecular interaction data formats such as PSI-MI XML and PSI-MITAB. The JAMI free, open-source library enables the development of molecular interaction computational tools and pipelines without the need to produce different versions of software to read different versions of the data formats. Software and tools developed on top of the JAMI framework are able to integrate and support both PSI-MI XML and PSI-MITAB. The use of JAMI avoids the requirement to chain conversions between formats in order to reach a desired output format and prevents code and unit test duplication as the code becomes more modular. JAMI's model interfaces are abstracted from the underlying format, hiding the complexity and requirements of each data format from developers using JAMI as a library.

Numerical ‘health check’ for scientific codes: the CADNA approach

NASA Astrophysics Data System (ADS)

Scott, N. S.; Jézéquel, F.; Denis, C.; Chesneaux, J.-M.

2007-04-01

Scientific computation has unavoidable approximations built into its very fabric. One important source of error that is difficult to detect and control is round-off error propagation which originates from the use of finite precision arithmetic. We propose that there is a need to perform regular numerical 'health checks' on scientific codes in order to detect the cancerous effect of round-off error propagation. This is particularly important in scientific codes that are built on legacy software. We advocate the use of the CADNA library as a suitable numerical screening tool. We present a case study to illustrate the practical use of CADNA in scientific codes that are of interest to the Computer Physics Communications readership. In doing so we hope to stimulate a greater awareness of round-off error propagation and present a practical means by which it can be analyzed and managed.

ANT: Software for Generating and Evaluating Degenerate Codons for Natural and Expanded Genetic Codes.

PubMed

Engqvist, Martin K M; Nielsen, Jens

2015-08-21

The Ambiguous Nucleotide Tool (ANT) is a desktop application that generates and evaluates degenerate codons. Degenerate codons are used to represent DNA positions that have multiple possible nucleotide alternatives. This is useful for protein engineering and directed evolution, where primers specified with degenerate codons are used as a basis for generating libraries of protein sequences. ANT is intuitive and can be used in a graphical user interface or by interacting with the code through a defined application programming interface. ANT comes with full support for nonstandard, user-defined, or expanded genetic codes (translation tables), which is important because synthetic biology is being applied to an ever widening range of natural and engineered organisms. The Python source code for ANT is freely distributed so that it may be used without restriction, modified, and incorporated in other software or custom data pipelines.

Intrinsic Radiation Source Generation with the ISC Package: Data Comparisons and Benchmarking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solomon, Clell J. Jr.

The characterization of radioactive emissions from unstable isotopes (intrinsic radiation) is necessary for shielding and radiological-dose calculations from radioactive materials. While most radiation transport codes, e.g., MCNP [X-5 Monte Carlo Team, 2003], provide the capability to input user prescribed source definitions, such as radioactive emissions, they do not provide the capability to calculate the correct radioactive-source definition given the material compositions. Special modifications to MCNP have been developed in the past to allow the user to specify an intrinsic source, but these modification have not been implemented into the primary source base [Estes et al., 1988]. To facilitate the descriptionmore » of the intrinsic radiation source from a material with a specific composition, the Intrinsic Source Constructor library (LIBISC) and MCNP Intrinsic Source Constructor (MISC) utility have been written. The combination of LIBISC and MISC will be herein referred to as the ISC package. LIBISC is a statically linkable C++ library that provides the necessary functionality to construct the intrinsic-radiation source generated by a material. Furthermore, LIBISC provides the ability use different particle-emission databases, radioactive-decay databases, and natural-abundance databases allowing the user flexibility in the specification of the source, if one database is preferred over others. LIBISC also provides functionality for aging materials and producing a thick-target bremsstrahlung photon source approximation from the electron emissions. The MISC utility links to LIBISC and facilitates the description of intrinsic-radiation sources into a format directly usable with the MCNP transport code. Through a series of input keywords and arguments the MISC user can specify the material, age the material if desired, and produce a source description of the radioactive emissions from the material in an MCNP readable format. Further details of using the MISC utility can be obtained from the user guide [Solomon, 2012]. The remainder of this report presents a discussion of the databases available to LIBISC and MISC, a discussion of the models employed by LIBISC, a comparison of the thick-target bremsstrahlung model employed, a benchmark comparison to plutonium and depleted-uranium spheres, and a comparison of the available particle-emission databases.« less

Game-Coding Workshops in New Zealand Public Libraries: Evaluation of a Pilot Project

ERIC Educational Resources Information Center

Bolstad, Rachel

2016-01-01

This report evaluates a game coding workshop offered to young people and adults in seven public libraries round New Zealand. Participants were taken step by step through the process of creating their own simple 2D videogame, learning the basics of coding, computational thinking, and digital game design. The workshops were free and drew 426 people…

Pharmer: efficient and exact pharmacophore search.

PubMed

Koes, David Ryan; Camacho, Carlos J

2011-06-27

Pharmacophore search is a key component of many drug discovery efforts. Pharmer is a new computational approach to pharmacophore search that scales with the breadth and complexity of the query, not the size of the compound library being screened. Two novel methods for organizing pharmacophore data, the Pharmer KDB-tree and Bloom fingerprints, enable Pharmer to perform an exact pharmacophore search of almost two million structures in less than a minute. In general, Pharmer is more than an order of magnitude faster than existing technologies. The complete source code is available under an open-source license at http://pharmer.sourceforge.net .

3Dmol.js: molecular visualization with WebGL.

PubMed

Rego, Nicholas; Koes, David

2015-04-15

3Dmol.js is a modern, object-oriented JavaScript library that uses the latest web technologies to provide interactive, hardware-accelerated three-dimensional representations of molecular data without the need to install browser plugins or Java. 3Dmol.js provides a full featured API for developers as well as a straightforward declarative interface that lets users easily share and embed molecular data in websites. 3Dmol.js is distributed under the permissive BSD open source license. Source code and documentation can be found at http://3Dmol.csb.pitt.edu dkoes@pitt.edu. © The Author 2014. Published by Oxford University Press.

Database Entity Persistence with Hibernate for the Network Connectivity Analysis Model

DTIC Science & Technology

2014-04-01

time savings in the Java coding development process. Appendices A and B describe address setup procedures for installing the MySQL database...development environment is required: • The open source MySQL Database Management System (DBMS) from Oracle, which is a Java Database Connectivity (JDBC...compliant DBMS • MySQL JDBC Driver library that comes as a plug-in with the Netbeans distribution • The latest Java Development Kit with the latest

Continuous energy adjoint transport for photons in PHITS

NASA Astrophysics Data System (ADS)

Malins, Alex; Machida, Masahiko; Niita, Koji

2017-09-01

Adjoint Monte Carlo can be an effcient algorithm for solving photon transport problems where the size of the tally is relatively small compared to the source. Such problems are typical in environmental radioactivity calculations, where natural or fallout radionuclides spread over a large area contribute to the air dose rate at a particular location. Moreover photon transport with continuous energy representation is vital for accurately calculating radiation protection quantities. Here we describe the incorporation of an adjoint Monte Carlo capability for continuous energy photon transport into the Particle and Heavy Ion Transport code System (PHITS). An adjoint cross section library for photon interactions was developed based on the JENDL- 4.0 library, by adding cross sections for adjoint incoherent scattering and pair production. PHITS reads in the library and implements the adjoint transport algorithm by Hoogenboom. Adjoint pseudo-photons are spawned within the forward tally volume and transported through space. Currently pseudo-photons can undergo coherent and incoherent scattering within the PHITS adjoint function. Photoelectric absorption is treated implicitly. The calculation result is recovered from the pseudo-photon flux calculated over the true source volume. A new adjoint tally function facilitates this conversion. This paper gives an overview of the new function and discusses potential future developments.

Nmrglue: an open source Python package for the analysis of multidimensional NMR data.

PubMed

Helmus, Jonathan J; Jaroniec, Christopher P

2013-04-01

Nmrglue, an open source Python package for working with multidimensional NMR data, is described. When used in combination with other Python scientific libraries, nmrglue provides a highly flexible and robust environment for spectral processing, analysis and visualization and includes a number of common utilities such as linear prediction, peak picking and lineshape fitting. The package also enables existing NMR software programs to be readily tied together, currently facilitating the reading, writing and conversion of data stored in Bruker, Agilent/Varian, NMRPipe, Sparky, SIMPSON, and Rowland NMR Toolkit file formats. In addition to standard applications, the versatility offered by nmrglue makes the package particularly suitable for tasks that include manipulating raw spectrometer data files, automated quantitative analysis of multidimensional NMR spectra with irregular lineshapes such as those frequently encountered in the context of biomacromolecular solid-state NMR, and rapid implementation and development of unconventional data processing methods such as covariance NMR and other non-Fourier approaches. Detailed documentation, install files and source code for nmrglue are freely available at http://nmrglue.com. The source code can be redistributed and modified under the New BSD license.

Nmrglue: An Open Source Python Package for the Analysis of Multidimensional NMR Data

PubMed Central

Helmus, Jonathan J.; Jaroniec, Christopher P.

2013-01-01

Nmrglue, an open source Python package for working with multidimensional NMR data, is described. When used in combination with other Python scientific libraries, nmrglue provides a highly flexible and robust environment for spectral processing, analysis and visualization and includes a number of common utilities such as linear prediction, peak picking and lineshape fitting. The package also enables existing NMR software programs to be readily tied together, currently facilitating the reading, writing and conversion of data stored in Bruker, Agilent/Varian, NMRPipe, Sparky, SIMPSON, and Rowland NMR Toolkit file formats. In addition to standard applications, the versatility offered by nmrglue makes the package particularly suitable for tasks that include manipulating raw spectrometer data files, automated quantitative analysis of multidimensional NMR spectra with irregular lineshapes such as those frequently encountered in the context of biomacromolecular solid-state NMR, and rapid implementation and development of unconventional data processing methods such as covariance NMR and other non-Fourier approaches. Detailed documentation, install files and source code for nmrglue are freely available at http://nmrglue.com. The source code can be redistributed and modified under the New BSD license. PMID:23456039

Ray-tracing 3D dust radiative transfer with DART-Ray: code upgrade and public release

NASA Astrophysics Data System (ADS)

Natale, Giovanni; Popescu, Cristina C.; Tuffs, Richard J.; Clarke, Adam J.; Debattista, Victor P.; Fischera, Jörg; Pasetto, Stefano; Rushton, Mark; Thirlwall, Jordan J.

2017-11-01

We present an extensively updated version of the purely ray-tracing 3D dust radiation transfer code DART-Ray. The new version includes five major upgrades: 1) a series of optimizations for the ray-angular density and the scattered radiation source function; 2) the implementation of several data and task parallelizations using hybrid MPI+OpenMP schemes; 3) the inclusion of dust self-heating; 4) the ability to produce surface brightness maps for observers within the models in HEALPix format; 5) the possibility to set the expected numerical accuracy already at the start of the calculation. We tested the updated code with benchmark models where the dust self-heating is not negligible. Furthermore, we performed a study of the extent of the source influence volumes, using galaxy models, which are critical in determining the efficiency of the DART-Ray algorithm. The new code is publicly available, documented for both users and developers, and accompanied by several programmes to create input grids for different model geometries and to import the results of N-body and SPH simulations. These programmes can be easily adapted to different input geometries, and for different dust models or stellar emission libraries.

A portable structural analysis library for reaction networks.

PubMed

Bedaso, Yosef; Bergmann, Frank T; Choi, Kiri; Medley, Kyle; Sauro, Herbert M

2018-07-01

The topology of a reaction network can have a significant influence on the network's dynamical properties. Such influences can include constraints on network flows and concentration changes or more insidiously result in the emergence of feedback loops. These effects are due entirely to mass constraints imposed by the network configuration and are important considerations before any dynamical analysis is made. Most established simulation software tools usually carry out some kind of structural analysis of a network before any attempt is made at dynamic simulation. In this paper, we describe a portable software library, libStructural, that can carry out a variety of popular structural analyses that includes conservation analysis, flux dependency analysis and enumerating elementary modes. The library employs robust algorithms that allow it to be used on large networks with more than a two thousand nodes. The library accepts either a raw or fully labeled stoichiometry matrix or models written in SBML format. The software is written in standard C/C++ and comes with extensive on-line documentation and a test suite. The software is available for Windows, Mac OS X, and can be compiled easily on any Linux operating system. A language binding for Python is also available through the pip package manager making it simple to install on any standard Python distribution. The bulk of the source code is licensed under the open source BSD license with other parts using as either the MIT license or more simply public domain. All source is available on GitHub (https://github.com/sys-bio/Libstructural). Copyright © 2018 Elsevier B.V. All rights reserved.

jsPhyloSVG: a javascript library for visualizing interactive and vector-based phylogenetic trees on the web.

PubMed

Smits, Samuel A; Ouverney, Cleber C

2010-08-18

Many software packages have been developed to address the need for generating phylogenetic trees intended for print. With an increased use of the web to disseminate scientific literature, there is a need for phylogenetic trees to be viewable across many types of devices and feature some of the interactive elements that are integral to the browsing experience. We propose a novel approach for publishing interactive phylogenetic trees. We present a javascript library, jsPhyloSVG, which facilitates constructing interactive phylogenetic trees from raw Newick or phyloXML formats directly within the browser in Scalable Vector Graphics (SVG) format. It is designed to work across all major browsers and renders an alternative format for those browsers that do not support SVG. The library provides tools for building rectangular and circular phylograms with integrated charting. Interactive features may be integrated and made to respond to events such as clicks on any element of the tree, including labels. jsPhyloSVG is an open-source solution for rendering dynamic phylogenetic trees. It is capable of generating complex and interactive phylogenetic trees across all major browsers without the need for plugins. It is novel in supporting the ability to interpret the tree inference formats directly, exposing the underlying markup to data-mining services. The library source code, extensive documentation and live examples are freely accessible at www.jsphylosvg.com.

Microsoft C#.NET program and electromagnetic depth sounding for large loop source

NASA Astrophysics Data System (ADS)

Prabhakar Rao, K.; Ashok Babu, G.

2009-07-01

A program, in the C# (C Sharp) language with Microsoft.NET Framework, is developed to compute the normalized vertical magnetic field of a horizontal rectangular loop source placed on the surface of an n-layered earth. The field can be calculated either inside or outside the loop. Five C# classes with member functions in each class are, designed to compute the kernel, Hankel transform integral, coefficients for cubic spline interpolation between computed values and the normalized vertical magnetic field. The program computes the vertical magnetic field in the frequency domain using the integral expressions evaluated by a combination of straightforward numerical integration and the digital filter technique. The code utilizes different object-oriented programming (OOP) features. It finally computes the amplitude and phase of the normalized vertical magnetic field. The computed results are presented for geometric and parametric soundings. The code is developed in Microsoft.NET visual studio 2003 and uses various system class libraries.

ImgLib2--generic image processing in Java.

PubMed

Pietzsch, Tobias; Preibisch, Stephan; Tomancák, Pavel; Saalfeld, Stephan

2012-11-15

ImgLib2 is an open-source Java library for n-dimensional data representation and manipulation with focus on image processing. It aims at minimizing code duplication by cleanly separating pixel-algebra, data access and data representation in memory. Algorithms can be implemented for classes of pixel types and generic access patterns by which they become independent of the specific dimensionality, pixel type and data representation. ImgLib2 illustrates that an elegant high-level programming interface can be achieved without sacrificing performance. It provides efficient implementations of common data types, storage layouts and algorithms. It is the data model underlying ImageJ2, the KNIME Image Processing toolbox and an increasing number of Fiji-Plugins. ImgLib2 is licensed under BSD. Documentation and source code are available at http://imglib2.net and in a public repository at https://github.com/imagej/imglib. Supplementary data are available at Bioinformatics Online. saalfeld@mpi-cbg.de

ANSL-V: ENDF/B-V based multigroup cross-section libraries for Advanced Neutron Source (ANS) reactor studies. Supplement 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wright, R.Q.; Renier, J.P.; Bucholz, J.A.

1995-08-01

The original ANSL-V cross-section libraries (ORNL-6618) were developed over a period of several years for the physics analysis of the ANS reactor, with little thought toward including the materials commonly needed for shielding applications. Materials commonly used for shielding applications include calcium barium, sulfur, phosphorous, and bismuth. These materials, as well as {sup 6}Li, {sup 7}Li, and the naturally occurring isotopes of hafnium, have been added to the ANSL-V libraries. The gamma-ray production and gamma-ray interaction cross sections were completely regenerated for the ANSL-V 99n/44g library which did not exist previously. The MALOCS module was used to collapse the 99n/44gmore » coupled library to the 39n/44g broad- group library. COMET was used to renormalize the two-dimensional (2- D) neutron matrix sums to agree with the one-dimensional (1-D) averaged values. The FRESH module was used to adjust the thermal scattering matrices on the 99n/44g and 39n/44g ANSL-V libraries. PERFUME was used to correct the original XLACS Legendre polynomial fits to produce acceptable distributions. The final ANSL-V 99n/44g and 39n/44g cross-section libraries were both checked by running RADE. The AIM module was used to convert the master cross-section libraries from binary coded decimal to binary format (or vice versa).« less

VarPy: A python library for volcanology and rock physics data analysis

NASA Astrophysics Data System (ADS)

Filgueira, Rosa; Atkinson, Malcom; Bell, Andrew; Snelling, Brawen; Main, Ian

2014-05-01

The increasing prevalence of digital instrumentation in volcanology and rock physics is leading to a wealth of data, which in turn is increasing the need for computational analyses and models. Today, these are largely developed by each individual or researcher. The introduction of a shared library that can be used for this purpose has several benefits: 1. when an existing function in the library meets a need recognised by a researcher it is usually much less effort than developing ones own code; 2. once functions are established and multiply used they become better tested, more reliable and eventually trusted by the community; 3. use of the same functions by different researchers makes it easier to compare results and to compare the skill of rival analysis and modelling methods; and 4. in the longer term the cost of maintaining these functions is shared over a wide community and they therefore have greater duration. Python is a high-level interpreted programming language, with capabilities for object-oriented programming. Often scientists choose this language to program their programs because of the increased productivity it provides. Although, there are many software tools available for interactive data analysis and development, there are not libraries designed specifically for volcanology and rock physics data. Therefore, we propose a new Python open-source toolbox called "VarPy" to facilitate rapid application development for rock physicists and volcanologists, which allow users to define their own workflows to develop models, analyses and visualisations. This proposal is triggered by our work on data assimilation in the NERC EFFORT (Earthquake and Failure Forecasting in Real Time) project, using data provided by the NERC CREEP 2 experimental project and volcanic experiments from INVG observatory Etna and IGN observatory Hierro as a test cases. In EFFORT project we are developing a scientist gateway which offers services for collecting and sharing volcanology and rock physics data with the intent of stimulating sharing, collaboration and comparison of methods among the practitioners in the two fields. As such, it offers facilities for running analyses and models either under a researcher's control or periodically as part of an experiment and to compare the skills of predictive methods. The gateway therefore runs code on behalf of volcanology and rock physics researchers. Varpy library is intended to make it much easier for those researchers to set up the code they need to run. The library also makes it easier to arrange that code is in a form suitable for running in the EFFORT computational services. Care has been taken to ensure that the library can also be used outside of EFFORT systems, e.g., on a researcher's own laptop, providing two variants of the library: the gateway version and developer's version, with many of the functions completely identical. The library must fulfill two purposes simultaneously: • by providing a full repertoire of commonly required actions it must make it easy for volcanologist and rock physicists to write the python scripts they need to accomplish their work, and • by wrapping operations it must enable the EFFORT gateway to maintain the integrity of its data. Notice that proposal of VarPy library does not attempt to replace the functions provided by other libraries, such as NumpY and ScipY. VarPy is complementary to them.

Automating tasks in protein structure determination with the clipper python module

PubMed Central

McNicholas, Stuart; Croll, Tristan; Burnley, Tom; Palmer, Colin M.; Hoh, Soon Wen; Jenkins, Huw T.; Dodson, Eleanor

2017-01-01

Abstract Scripting programming languages provide the fastest means of prototyping complex functionality. Those with a syntax and grammar resembling human language also greatly enhance the maintainability of the produced source code. Furthermore, the combination of a powerful, machine‐independent scripting language with binary libraries tailored for each computer architecture allows programs to break free from the tight boundaries of efficiency traditionally associated with scripts. In the present work, we describe how an efficient C++ crystallographic library such as Clipper can be wrapped, adapted and generalized for use in both crystallographic and electron cryo‐microscopy applications, scripted with the Python language. We shall also place an emphasis on best practices in automation, illustrating how this can be achieved with this new Python module. PMID:28901669

Impact of Nuclear Data Uncertainties on Advanced Fuel Cycles and their Irradiated Fuel - a Comparison between Libraries

NASA Astrophysics Data System (ADS)

Díez, C. J.; Cabellos, O.; Martínez, J. S.

2014-04-01

The uncertainties on the isotopic composition throughout the burnup due to the nuclear data uncertainties are analysed. The different sources of uncertainties: decay data, fission yield and cross sections; are propagated individually, and their effect assessed. Two applications are studied: EFIT (an ADS-like reactor) and ESFR (Sodium Fast Reactor). The impact of the uncertainties on cross sections provided by the EAF-2010, SCALE6.1 and COMMARA-2.0 libraries are compared. These Uncertainty Quantification (UQ) studies have been carried out with a Monte Carlo sampling approach implemented in the depletion/activation code ACAB. Such implementation has been improved to overcome depletion/activation problems with variations of the neutron spectrum.

An open-source textbook for teaching climate-related risk analysis using the R computing environment

NASA Astrophysics Data System (ADS)

Applegate, P. J.; Keller, K.

2015-12-01

Greenhouse gas emissions lead to increased surface air temperatures and sea level rise. In turn, sea level rise increases the risks of flooding for people living near the world's coastlines. Our own research on assessing sea level rise-related risks emphasizes both Earth science and statistics. At the same time, the free, open-source computing environment R is growing in popularity among statisticians and scientists due to its flexibility and graphics capabilities, as well as its large library of existing functions. We have developed a set of laboratory exercises that introduce students to the Earth science and statistical concepts needed for assessing the risks presented by climate change, particularly sea-level rise. These exercises will be published as a free, open-source textbook on the Web. Each exercise begins with a description of the Earth science and/or statistical concepts that the exercise teaches, with references to key journal articles where appropriate. Next, students are asked to examine in detail a piece of existing R code, and the exercise text provides a clear explanation of how the code works. Finally, students are asked to modify the existing code to produce a well-defined outcome. We discuss our experiences in developing the exercises over two separate semesters at Penn State, plus using R Markdown to interweave explanatory text with sample code and figures in the textbook.

The View Behind and Ahead: Implications of Certification *

PubMed Central

Darling, Louise

1973-01-01

The Medical Library Association's certification plan, never of real significance in employment and promotion practices in health sciences librarianship, does not reflect the many changes which have occurred in swift progression since adoption of the code in 1949. Solutions to the problems which have accumulated since then are sought in a brief examination of trends in credentialing and certification in the health professions and in the library field, both general and special. Emphasis is given to the historical development of provisions in the MLA Code for the Training and Certification of Medical Librarians, the limited opportunity for practical implementation of most of the provisions, the importance of the code in stimulating the Association's educational programs, the impact of the Medical Library Assistance Act, Regional Medical Programs, and increases in demand for health information on manpower requirements for health science libraries, the specific dissatisfactions MLA members have expressed over certification, and the role of the Ad Hoc Committee to Develop a New Certification Code. PMID:4744343

Toward performance portability of the Albany finite element analysis code using the Kokkos library

DOE Office of Scientific and Technical Information (OSTI.GOV)

Demeshko, Irina; Watkins, Jerry; Tezaur, Irina K.

Performance portability on heterogeneous high-performance computing (HPC) systems is a major challenge faced today by code developers: parallel code needs to be executed correctly as well as with high performance on machines with different architectures, operating systems, and software libraries. The finite element method (FEM) is a popular and flexible method for discretizing partial differential equations arising in a wide variety of scientific, engineering, and industrial applications that require HPC. This paper presents some preliminary results pertaining to our development of a performance portable implementation of the FEM-based Albany code. Performance portability is achieved using the Kokkos library. We presentmore » performance results for the Aeras global atmosphere dynamical core module in Albany. Finally, numerical experiments show that our single code implementation gives reasonable performance across three multicore/many-core architectures: NVIDIA General Processing Units (GPU’s), Intel Xeon Phis, and multicore CPUs.« less

Toward performance portability of the Albany finite element analysis code using the Kokkos library

DOE PAGES

Demeshko, Irina; Watkins, Jerry; Tezaur, Irina K.; ...

2018-02-05

Performance portability on heterogeneous high-performance computing (HPC) systems is a major challenge faced today by code developers: parallel code needs to be executed correctly as well as with high performance on machines with different architectures, operating systems, and software libraries. The finite element method (FEM) is a popular and flexible method for discretizing partial differential equations arising in a wide variety of scientific, engineering, and industrial applications that require HPC. This paper presents some preliminary results pertaining to our development of a performance portable implementation of the FEM-based Albany code. Performance portability is achieved using the Kokkos library. We presentmore » performance results for the Aeras global atmosphere dynamical core module in Albany. Finally, numerical experiments show that our single code implementation gives reasonable performance across three multicore/many-core architectures: NVIDIA General Processing Units (GPU’s), Intel Xeon Phis, and multicore CPUs.« less

New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.

PubMed

Kaliman, Ilya A; Krylov, Anna I

2017-04-30

A new hardware-agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand-alone open-source code libxm. This code is also integrated with general tensor library libtensor and with the Q-Chem quantum-chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block-tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)-enabled calculations without modifications of higher-level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all-electron coupled-cluster and equation-of-motion coupled-cluster calculations with single and double substitutions (CCSD and EOM-CCSD) with over 1000 basis functions on a single quad-GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O(N 6 ), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

NIFTY - Numerical Information Field Theory. A versatile PYTHON library for signal inference

NASA Astrophysics Data System (ADS)

Selig, M.; Bell, M. R.; Junklewitz, H.; Oppermann, N.; Reinecke, M.; Greiner, M.; Pachajoa, C.; Enßlin, T. A.

2013-06-01

NIFTy (Numerical Information Field Theory) is a software package designed to enable the development of signal inference algorithms that operate regardless of the underlying spatial grid and its resolution. Its object-oriented framework is written in Python, although it accesses libraries written in Cython, C++, and C for efficiency. NIFTy offers a toolkit that abstracts discretized representations of continuous spaces, fields in these spaces, and operators acting on fields into classes. Thereby, the correct normalization of operations on fields is taken care of automatically without concerning the user. This allows for an abstract formulation and programming of inference algorithms, including those derived within information field theory. Thus, NIFTy permits its user to rapidly prototype algorithms in 1D, and then apply the developed code in higher-dimensional settings of real world problems. The set of spaces on which NIFTy operates comprises point sets, n-dimensional regular grids, spherical spaces, their harmonic counterparts, and product spaces constructed as combinations of those. The functionality and diversity of the package is demonstrated by a Wiener filter code example that successfully runs without modification regardless of the space on which the inference problem is defined. NIFTy homepage http://www.mpa-garching.mpg.de/ift/nifty/; Excerpts of this paper are part of the NIFTy source code and documentation.

Zebra: An advanced PWR lattice code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, L.; Wu, H.; Zheng, Y.

2012-07-01

This paper presents an overview of an advanced PWR lattice code ZEBRA developed at NECP laboratory in Xi'an Jiaotong Univ.. The multi-group cross-section library is generated from the ENDF/B-VII library by NJOY and the 361-group SHEM structure is employed. The resonance calculation module is developed based on sub-group method. The transport solver is Auto-MOC code, which is a self-developed code based on the Method of Characteristic and the customization of AutoCAD software. The whole code is well organized in a modular software structure. Some numerical results during the validation of the code demonstrate that this code has a good precisionmore » and a high efficiency. (authors)« less

Library/Information Science Education, Placement, and Salaries. Guide to Employment Sources in the Library and Information Professions; Placements and Salaries 2000: Plenty of Jobs, Salaries Flat; Accredited Master's Programs in Library and Information Studies; Library Scholarship Sources; Library Scholarship and Award Recipients, 2001.

ERIC Educational Resources Information Center

Davis, Darlena; Terrell, Tom; Gregory, Vicki L.

2002-01-01

Includes five articles that report on employment sources in the library and information professions; placements and salaries, which indicate plenty of jobs and salaries that are flat; accredited master's programs in library and information studies; library scholarship sources; and library scholarship and award recipients. (LRW)

Recent Improvements of Particle and Heavy Ion Transport code System: PHITS

NASA Astrophysics Data System (ADS)

Sato, Tatsuhiko; Niita, Koji; Iwamoto, Yosuke; Hashimoto, Shintaro; Ogawa, Tatsuhiko; Furuta, Takuya; Abe, Shin-ichiro; Kai, Takeshi; Matsuda, Norihiro; Okumura, Keisuke; Kai, Tetsuya; Iwase, Hiroshi; Sihver, Lembit

2017-09-01

The Particle and Heavy Ion Transport code System, PHITS, has been developed under the collaboration of several research institutes in Japan and Europe. This system can simulate the transport of most particles with energy levels up to 1 TeV (per nucleon for ion) using different nuclear reaction models and data libraries. More than 2,500 registered researchers and technicians have used this system for various applications such as accelerator design, radiation shielding and protection, medical physics, and space- and geo-sciences. This paper summarizes the physics models and functions recently implemented in PHITS, between versions 2.52 and 2.88, especially those related to source generation useful for simulating brachytherapy and internal exposures of radioisotopes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nalu is a Sierra ToolKit (STK) based application module, and it has provided a set of "lessons learned" for the STK transition effort through its early adoption of STK. It makes use of the open-sourced Trilinos/ Tpetra library. Through the investment of LORD and ASCR projects, the Nalu code module has been extended beyond prototype status. Physics capability includes low Mach, variable density turbulent flow. The ongoing objective for Nalu is to facilitate partnerships with external organizations in order to extend code capability and knowledge; however, it is not intended to support routine CFD analysis. The targeted usage of thismore » module is for non-NW applications that support work-for-others in the multiphysics energy sector.« less

ROS Hexapod

NASA Technical Reports Server (NTRS)

Davis, Kirsch; Bankieris, Derek

2016-01-01

As an intern project for NASA Johnson Space Center (JSC), my job was to familiarize myself and operate a Robotics Operating System (ROS). The project outcome will convert existing software assets into ROS using nodes, enabling a robotic Hexapod to communicate and to be functional and controlled by an existing PlayStation 3 (PS3) controller. Existing control algorithms and current libraries have no ROS capabilities within the Hexapod C++ source code. Conversion of C++ codes to ROS will enable existing code to be compatible with ROS, and will be controlled using existing PS3 controller. Furthermore, my job description is to design ROS messages and script programs which will enable assets to participate in the ROS ecosystem. In addition, an open source software (IDE) Arduino board will be integrated in the ecosystem with designing circuitry on a breadboard to add additional behavior with push buttons, potentiometers and other simple elements in the electrical circuitry. Other projects with the Arduino will be a GPS module digital clock that will run off 22 satellites to show accurate real time using a GPS signal and internal patch antenna to communicate with satellites.

GeNN: a code generation framework for accelerated brain simulations

NASA Astrophysics Data System (ADS)

Yavuz, Esin; Turner, James; Nowotny, Thomas

2016-01-01

Large-scale numerical simulations of detailed brain circuit models are important for identifying hypotheses on brain functions and testing their consistency and plausibility. An ongoing challenge for simulating realistic models is, however, computational speed. In this paper, we present the GeNN (GPU-enhanced Neuronal Networks) framework, which aims to facilitate the use of graphics accelerators for computational models of large-scale neuronal networks to address this challenge. GeNN is an open source library that generates code to accelerate the execution of network simulations on NVIDIA GPUs, through a flexible and extensible interface, which does not require in-depth technical knowledge from the users. We present performance benchmarks showing that 200-fold speedup compared to a single core of a CPU can be achieved for a network of one million conductance based Hodgkin-Huxley neurons but that for other models the speedup can differ. GeNN is available for Linux, Mac OS X and Windows platforms. The source code, user manual, tutorials, Wiki, in-depth example projects and all other related information can be found on the project website http://genn-team.github.io/genn/.

GeNN: a code generation framework for accelerated brain simulations.

PubMed

Yavuz, Esin; Turner, James; Nowotny, Thomas

2016-01-07

Large-scale numerical simulations of detailed brain circuit models are important for identifying hypotheses on brain functions and testing their consistency and plausibility. An ongoing challenge for simulating realistic models is, however, computational speed. In this paper, we present the GeNN (GPU-enhanced Neuronal Networks) framework, which aims to facilitate the use of graphics accelerators for computational models of large-scale neuronal networks to address this challenge. GeNN is an open source library that generates code to accelerate the execution of network simulations on NVIDIA GPUs, through a flexible and extensible interface, which does not require in-depth technical knowledge from the users. We present performance benchmarks showing that 200-fold speedup compared to a single core of a CPU can be achieved for a network of one million conductance based Hodgkin-Huxley neurons but that for other models the speedup can differ. GeNN is available for Linux, Mac OS X and Windows platforms. The source code, user manual, tutorials, Wiki, in-depth example projects and all other related information can be found on the project website http://genn-team.github.io/genn/.

GeNN: a code generation framework for accelerated brain simulations

PubMed Central

Yavuz, Esin; Turner, James; Nowotny, Thomas

2016-01-01

Large-scale numerical simulations of detailed brain circuit models are important for identifying hypotheses on brain functions and testing their consistency and plausibility. An ongoing challenge for simulating realistic models is, however, computational speed. In this paper, we present the GeNN (GPU-enhanced Neuronal Networks) framework, which aims to facilitate the use of graphics accelerators for computational models of large-scale neuronal networks to address this challenge. GeNN is an open source library that generates code to accelerate the execution of network simulations on NVIDIA GPUs, through a flexible and extensible interface, which does not require in-depth technical knowledge from the users. We present performance benchmarks showing that 200-fold speedup compared to a single core of a CPU can be achieved for a network of one million conductance based Hodgkin-Huxley neurons but that for other models the speedup can differ. GeNN is available for Linux, Mac OS X and Windows platforms. The source code, user manual, tutorials, Wiki, in-depth example projects and all other related information can be found on the project website http://genn-team.github.io/genn/. PMID:26740369

The Geoinformatica free and open source software stack

NASA Astrophysics Data System (ADS)

Jolma, A.

2012-04-01

The Geoinformatica free and open source software (FOSS) stack is based mainly on three established FOSS components, namely GDAL, GTK+, and Perl. GDAL provides access to a very large selection of geospatial data formats and data sources, a generic geospatial data model, and a large collection of geospatial analytical and processing functionality. GTK+ and the Cairo graphics library provide generic graphics and graphical user interface capabilities. Perl is a programming language, for which there is a very large set of FOSS modules for a wide range of purposes and which can be used as an integrative tool for building applications. In the Geoinformatica stack, data storages such as FOSS RDBMS PostgreSQL with its geospatial extension PostGIS can be used below the three above mentioned components. The top layer of Geoinformatica consists of a C library and several Perl modules. The C library comprises a general purpose raster algebra library, hydrological terrain analysis functions, and visualization code. The Perl modules define a generic visualized geospatial data layer and subclasses for raster and vector data and graphs. The hydrological terrain functions are already rather old and they suffer for example from the requirement of in-memory rasters. Newer research conducted using the platform include basic geospatial simulation modeling, visualization of ecological data, linking with a Bayesian network engine for spatial risk assessment in coastal areas, and developing standards-based distributed water resources information systems in Internet. The Geoinformatica stack constitutes a platform for geospatial research, which is targeted towards custom analytical tools, prototyping and linking with external libraries. Writing custom analytical tools is supported by the Perl language and the large collection of tools that are available especially in GDAL and Perl modules. Prototyping is supported by the GTK+ library, the GUI tools, and the support for object-oriented programming in Perl. New feature types, geospatial layer classes, and tools as extensions with specific features can be defined, used, and studied. Linking with external libraries is possible using the Perl foreign function interface tools or with generic tools such as Swig. We are interested in implementing and testing linking Geoinformatica with existing or new more specific hydrological FOSS.

Determining the nuclear data uncertainty on MONK10 and WIMS10 criticality calculations

NASA Astrophysics Data System (ADS)

Ware, Tim; Dobson, Geoff; Hanlon, David; Hiles, Richard; Mason, Robert; Perry, Ray

2017-09-01

The ANSWERS Software Service is developing a number of techniques to better understand and quantify uncertainty on calculations of the neutron multiplication factor, k-effective, in nuclear fuel and other systems containing fissile material. The uncertainty on the calculated k-effective arises from a number of sources, including nuclear data uncertainties, manufacturing tolerances, modelling approximations and, for Monte Carlo simulation, stochastic uncertainty. For determining the uncertainties due to nuclear data, a set of application libraries have been generated for use with the MONK10 Monte Carlo and the WIMS10 deterministic criticality and reactor physics codes. This paper overviews the generation of these nuclear data libraries by Latin hypercube sampling of JEFF-3.1.2 evaluated data based upon a library of covariance data taken from JEFF, ENDF/B, JENDL and TENDL evaluations. Criticality calculations have been performed with MONK10 and WIMS10 using these sampled libraries for a number of benchmark models of fissile systems. Results are presented which show the uncertainty on k-effective for these systems arising from the uncertainty on the input nuclear data.

LIBVERSIONINGCOMPILER: An easy-to-use library for dynamic generation and invocation of multiple code versions

NASA Astrophysics Data System (ADS)

Cherubin, S.; Agosta, G.

2018-01-01

We present LIBVERSIONINGCOMPILER, a C++ library designed to support the dynamic generation of multiple versions of the same compute kernel in a HPC scenario. It can be used to provide continuous optimization, code specialization based on the input data or on workload changes, or otherwise to dynamically adjust the application, without the burden of a full dynamic compiler. The library supports multiple underlying compilers but specifically targets the LLVM framework. We also provide examples of use, showing the overhead of the library, and providing guidelines for its efficient use.

Smoldyn: particle-based simulation with rule-based modeling, improved molecular interaction and a library interface.

PubMed

Andrews, Steven S

2017-03-01

Smoldyn is a spatial and stochastic biochemical simulator. It treats each molecule of interest as an individual particle in continuous space, simulating molecular diffusion, molecule-membrane interactions and chemical reactions, all with good accuracy. This article presents several new features. Smoldyn now supports two types of rule-based modeling. These are a wildcard method, which is very convenient, and the BioNetGen package with extensions for spatial simulation, which is better for complicated models. Smoldyn also includes new algorithms for simulating the diffusion of surface-bound molecules and molecules with excluded volume. Both are exact in the limit of short time steps and reasonably good with longer steps. In addition, Smoldyn supports single-molecule tracking simulations. Finally, the Smoldyn source code can be accessed through a C/C ++ language library interface. Smoldyn software, documentation, code, and examples are at http://www.smoldyn.org . steven.s.andrews@gmail.com. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Understanding and Capturing People’s Mobile App Privacy Preferences

DTIC Science & Technology

2013-10-28

The entire apps’ metadata takes up about 500MB of storage space when stored in a MySQL database and all the binary files take approximately 300GB of...functionality that can de- compile Dalvik bytecodes to Java source code faster than other de-compilers. Given the scale of the app analysis we planned on... java libraries, such as parser, sql connectors, etc Targeted Ads 137 admob, adwhirl, greystripe… Provided by mobile behavioral ads company to

TALYS/TENDL verification and validation processes: Outcomes and recommendations

NASA Astrophysics Data System (ADS)

Fleming, Michael; Sublet, Jean-Christophe; Gilbert, Mark R.; Koning, Arjan; Rochman, Dimitri

2017-09-01

The TALYS-generated Evaluated Nuclear Data Libraries (TENDL) provide truly general-purpose nuclear data files assembled from the outputs of the T6 nuclear model codes system for direct use in both basic physics and engineering applications. The most recent TENDL-2015 version is based on both default and adjusted parameters of the most recent TALYS, TAFIS, TANES, TARES, TEFAL, TASMAN codes wrapped into a Total Monte Carlo loop for uncertainty quantification. TENDL-2015 contains complete neutron-incident evaluations for all target nuclides with Z ≤116 with half-life longer than 1 second (2809 isotopes with 544 isomeric states), up to 200 MeV, with covariances and all reaction daughter products including isomers of half-life greater than 100 milliseconds. With the added High Fidelity Resonance (HFR) approach, all resonances are unique, following statistical rules. The validation of the TENDL-2014/2015 libraries against standard, evaluated, microscopic and integral cross sections has been performed against a newly compiled UKAEA database of thermal, resonance integral, Maxwellian averages, 14 MeV and various accelerator-driven neutron source spectra. This has been assembled using the most up-to-date, internationally-recognised data sources including the Atlas of Resonances, CRC, evaluated EXFOR, activation databases, fusion, fission and MACS. Excellent agreement was found with a small set of errors within the reference databases and TENDL-2014 predictions.

The POPOP4 library and codes for preparing secondary gamma-ray production cross sections

NASA Technical Reports Server (NTRS)

Ford, W. E., III

1972-01-01

The POPOP4 code for converting secondary gamma ray yield data to multigroup secondary gamma ray production cross sections and the POPOP4 library of secondary gamma ray yield data are described. Recent results of the testing of uranium and iron data sets from the POPOP4 library are given. The data sets were tested by comparing calculated secondary gamma ray pulse height spectra measured at the ORNL TSR-II reactor.

Cataloguing and Classification Section. Bibliographic Control Division. Papers.

ERIC Educational Resources Information Center

International Federation of Library Associations, The Hague (Netherlands).

Papers on cataloging, classification, and coding systems which were presented at the 1982 International Federation of Library Associations (IFLA) conference include: (1) "Numbering and Coding Systems for Bibliographic Control in Use in North America" by Lois Mai Chan (United States); (2) "A Project Undertaken by the Library of…

ROS Hexapod

NASA Technical Reports Server (NTRS)

Davis, Kirsch; Bankieris, Derek

2016-01-01

As an intern project for NASA Johnson Space Center (JSC), my job was to familiarize myself and operate a Robotics Operating System (ROS). The project outcome converted existing software assets into ROS using nodes, enabling a robotic Hexapod to communicate to be functional and controlled by an existing PlayStation 3 (PS3) controller. Existing control algorithms and current libraries have no ROS capabilities within the Hexapod C++ source code when the internship started, but that has changed throughout my internship. Conversion of C++ codes to ROS enabled existing code to be compatible with ROS, and is now controlled using an existing PS3 controller. Furthermore, my job description was to design ROS messages and script programs that enabled assets to participate in the ROS ecosystem by subscribing and publishing messages. Software programming source code is written in directories using C++. Testing of software assets included compiling code within the Linux environment using a terminal. The terminal ran the code from a directory. Several problems occurred while compiling code and the code would not compile. So modifying code to where C++ can read the source code were made. Once the code was compiled and ran, the code was uploaded to Hexapod and then controlled by a PS3 controller. The project outcome has the Hexapod fully functional and compatible with ROS and operates using the PlayStation 3 controller. In addition, an open source software (IDE) Arduino board will be integrated into the ecosystem with designing circuitry on a breadboard to add additional behavior with push buttons, potentiometers and other simple elements in the electrical circuitry. Other projects with the Arduino will be a GPS module, digital clock that will run off 22 satellites to show accurate real time using a GPS signal and an internal patch antenna to communicate with satellites. In addition, this internship experience has led me to pursue myself to learn coding more efficiently and effectively to write, subscribe and publish my own source code in different programming languages. With some familiarity with software programming, it will enhance my skills in the electrical engineering field. In contrast, my experience here at JSC with the Simulation and Graphics Branch (ER7) has led me to take my coding skill to be more proficient to increase my knowledge in software programming, and also enhancing my skills in ROS. This knowledge will be taken back to my university to implement coding in a school project that will use source coding and ROS to work on the PR2 robot which is controlled by ROS software. My skills learned here will be used to integrate messages to subscribe and publish ROS messages to a PR2 robot. The PR2 robot will be controlled by an existing PS3 controller by changing C++ coding to subscribe and publish messages to ROS. Overall the skills that were obtained here will not be lost, but increased.

MATH77 - A LIBRARY OF MATHEMATICAL SUBPROGRAMS FOR FORTRAN 77, RELEASE 4.0

NASA Technical Reports Server (NTRS)

Lawson, C. L.

1994-01-01

MATH77 is a high quality library of ANSI FORTRAN 77 subprograms implementing contemporary algorithms for the basic computational processes of science and engineering. The portability of MATH77 meets the needs of present-day scientists and engineers who typically use a variety of computing environments. Release 4.0 of MATH77 contains 454 user-callable and 136 lower-level subprograms. Usage of the user-callable subprograms is described in 69 sections of the 416 page users' manual. The topics covered by MATH77 are indicated by the following list of chapter titles in the users' manual: Mathematical Functions, Pseudo-random Number Generation, Linear Systems of Equations and Linear Least Squares, Matrix Eigenvalues and Eigenvectors, Matrix Vector Utilities, Nonlinear Equation Solving, Curve Fitting, Table Look-Up and Interpolation, Definite Integrals (Quadrature), Ordinary Differential Equations, Minimization, Polynomial Rootfinding, Finite Fourier Transforms, Special Arithmetic , Sorting, Library Utilities, Character-based Graphics, and Statistics. Besides subprograms that are adaptations of public domain software, MATH77 contains a number of unique packages developed by the authors of MATH77. Instances of the latter type include (1) adaptive quadrature, allowing for exceptional generality in multidimensional cases, (2) the ordinary differential equations solver used in spacecraft trajectory computation for JPL missions, (3) univariate and multivariate table look-up and interpolation, allowing for "ragged" tables, and providing error estimates, and (4) univariate and multivariate derivative-propagation arithmetic. MATH77 release 4.0 is a subroutine library which has been carefully designed to be usable on any computer system that supports the full ANSI standard FORTRAN 77 language. It has been successfully implemented on a CRAY Y/MP computer running UNICOS, a UNISYS 1100 computer running EXEC 8, a DEC VAX series computer running VMS, a Sun4 series computer running SunOS, a Hewlett-Packard 720 computer running HP-UX, a Macintosh computer running MacOS, and an IBM PC compatible computer running MS-DOS. Accompanying the library is a set of 196 "demo" drivers that exercise all of the user-callable subprograms. The FORTRAN source code for MATH77 comprises 109K lines of code in 375 files with a total size of 4.5Mb. The demo drivers comprise 11K lines of code and 418K. Forty-four percent of the lines of the library code and 29% of those in the demo code are comment lines. The standard distribution medium for MATH77 is a .25 inch streaming magnetic tape cartridge in UNIX tar format. It is also available on a 9track 1600 BPI magnetic tape in VAX BACKUP format and a TK50 tape cartridge in VAX BACKUP format. An electronic copy of the documentation is included on the distribution media. Previous releases of MATH77 have been used over a number of years in a variety of JPL applications. MATH77 Release 4.0 was completed in 1992. MATH77 is a copyrighted work with all copyright vested in NASA.

Employment Sources on the Internet; Placements and Salaries 2001: Salaries Rebound, Women Break Out; Accredited Master's Programs in Library and Information Studies; Library Scholarship Sources; Library Scholarship and Award Recipients, 2002.

ERIC Educational Resources Information Center

Barr, Catherine; Terrell, Tom

2003-01-01

These five articles report on library and information science employment sources on the Internet; librarians' placement and salary trends, including library school graduates, gender differences, and minorities; a list of accredited Mater's programs; a list of library scholarship sources; and a list of library scholarship and award recipients. (LRW)

Bring out your codes! Bring out your codes! (Increasing Software Visibility and Re-use)

NASA Astrophysics Data System (ADS)

Allen, A.; Berriman, B.; Brunner, R.; Burger, D.; DuPrie, K.; Hanisch, R. J.; Mann, R.; Mink, J.; Sandin, C.; Shortridge, K.; Teuben, P.

2013-10-01

Progress is being made in code discoverability and preservation, but as discussed at ADASS XXI, many codes still remain hidden from public view. With the Astrophysics Source Code Library (ASCL) now indexed by the SAO/NASA Astrophysics Data System (ADS), the introduction of a new journal, Astronomy & Computing, focused on astrophysics software, and the increasing success of education efforts such as Software Carpentry and SciCoder, the community has the opportunity to set a higher standard for its science by encouraging the release of software for examination and possible reuse. We assembled representatives of the community to present issues inhibiting code release and sought suggestions for tackling these factors. The session began with brief statements by panelists; the floor was then opened for discussion and ideas. Comments covered a diverse range of related topics and points of view, with apparent support for the propositions that algorithms should be readily available, code used to produce published scientific results should be made available, and there should be discovery mechanisms to allow these to be found easily. With increased use of resources such as GitHub (for code availability), ASCL (for code discovery), and a stated strong preference from the new journal Astronomy & Computing for code release, we expect to see additional progress over the next few years.

Designing Collaborative Developmental Standards by Refactoring of the Earth Science Models, Libraries, Workflows and Frameworks.

NASA Astrophysics Data System (ADS)

Mirvis, E.; Iredell, M.

2015-12-01

The operational (OPS) NOAA National Centers for Environmental Prediction (NCEP) suite, traditionally, consist of a large set of multi- scale HPC models, workflows, scripts, tools and utilities, which are very much depending on the variety of the additional components. Namely, this suite utilizes a unique collection of the in-house developed 20+ shared libraries (NCEPLIBS), certain versions of the 3-rd party libraries (like netcdf, HDF, ESMF, jasper, xml etc.), HPC workflow tool within dedicated (sometimes even vendors' customized) HPC system homogeneous environment. This domain and site specific, accompanied with NCEP's product- driven large scale real-time data operations complicates NCEP collaborative development tremendously by reducing chances to replicate this OPS environment anywhere else. The NOAA/NCEP's Environmental Modeling Center (EMC) missions to develop and improve numerical weather, climate, hydrological and ocean prediction through the partnership with the research community. Realizing said difficulties, lately, EMC has been taken an innovative approach to improve flexibility of the HPC environment by building the elements and a foundation for NCEP OPS functionally equivalent environment (FEE), which can be used to ease the external interface constructs as well. Aiming to reduce turnaround time of the community code enhancements via Research-to-Operations (R2O) cycle, EMC developed and deployed several project sub-set standards that already paved the road to NCEP OPS implementation standards. In this topic we will discuss the EMC FEE for O2R requirements and approaches in collaborative standardization, including NCEPLIBS FEE and models code version control paired with the models' derived customized HPC modules and FEE footprints. We will share NCEP/EMC experience and potential in the refactoring of EMC development processes, legacy codes and in securing model source code quality standards by using combination of the Eclipse IDE, integrated with the reverse engineering tools/APIs. We will also inform on collaborative efforts in the restructuring of the NOAA Environmental Modeling System (NEMS) - the multi- model and coupling framework, and transitioning FEE verification methodology.

Development of Ultra-Fine Multigroup Cross Section Library of the AMPX/SCALE Code Packages

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jeon, Byoung Kyu; Sik Yang, Won; Kim, Kang Seog

The Consortium for Advanced Simulation of Light Water Reactors Virtual Environment for Reactor Applications (VERA) neutronic simulator MPACT is being developed by Oak Ridge National Laboratory and the University of Michigan for various reactor applications. The MPACT and simplified MPACT 51- and 252-group cross section libraries have been developed for the MPACT neutron transport calculations by using the AMPX and Standardized Computer Analyses for Licensing Evaluations (SCALE) code packages developed at Oak Ridge National Laboratory. It has been noted that the conventional AMPX/SCALE procedure has limited applications for fast-spectrum systems such as boiling water reactor (BWR) fuels with very highmore » void fractions and fast reactor fuels because of its poor accuracy in unresolved and fast energy regions. This lack of accuracy can introduce additional error sources to MPACT calculations, which is already limited by the Bondarenko approach for resolved resonance self-shielding calculation. To enhance the prediction accuracy of MPACT for fast-spectrum reactor analyses, the accuracy of the AMPX/SCALE code packages should be improved first. The purpose of this study is to identify the major problems of the AMPX/SCALE procedure in generating fast-spectrum cross sections and to devise ways to improve the accuracy. For this, various benchmark problems including a typical pressurized water reactor fuel, BWR fuels with various void fractions, and several fast reactor fuels were analyzed using the AMPX 252-group libraries. Isotopic reaction rates were determined by SCALE multigroup (MG) calculations and compared with continuous energy (CE) Monte Carlo calculation results. This reaction rate analysis revealed three main contributors to the observed differences in reactivity and reaction rates: (1) the limitation of the Bondarenko approach in coarse energy group structure, (2) the normalization issue of probability tables, and (3) neglect of the self-shielding effect of resonance-like cross sections at high energy range such as (n,p) cross section of Cl35. The first error source can be eliminated by an ultra-fine group (UFG) structure in which the broad scattering resonances of intermediate-weight nuclides can be represented accurately by a piecewise constant function. A UFG AMPX library was generated with modified probability tables and tested against various benchmark problems. The reactivity and reaction rates determined with the new UFG AMPX library agreed very well with respect to Monte Carlo Neutral Particle (MCNP) results. To enhance the lattice calculation accuracy without significantly increasing the computational time, performing the UFG lattice calculation in two steps was proposed. In the first step, a UFG slowing-down calculation is performed for the corresponding homogenized composition, and UFG cross sections are collapsed into an intermediate group structure. In the second step, the lattice calculation is performed for the intermediate group level using the condensed group cross sections. A preliminary test showed that the condensed library reproduces the results obtained with the UFG cross section library. This result suggests that the proposed two-step lattice calculation approach is a promising option to enhance the applicability of the AMPX/SCALE system to fast system analysis.« less

PVM Wrapper

NASA Technical Reports Server (NTRS)

Katz, Daniel

2004-01-01

PVM Wrapper is a software library that makes it possible for code that utilizes the Parallel Virtual Machine (PVM) software library to run using the message-passing interface (MPI) software library, without needing to rewrite the entire code. PVM and MPI are the two most common software libraries used for applications that involve passing of messages among parallel computers. Since about 1996, MPI has been the de facto standard. Codes written when PVM was popular often feature patterns of {"initsend," "pack," "send"} and {"receive," "unpack"} calls. In many cases, these calls are not contiguous and one set of calls may even exist over multiple subroutines. These characteristics make it difficult to obtain equivalent functionality via a single MPI "send" call. Because PVM Wrapper is written to run with MPI- 1.2, some PVM functions are not permitted and must be replaced - a task that requires some programming expertise. The "pvm_spawn" and "pvm_parent" function calls are not replaced, but a programmer can use "mpirun" and knowledge of the ranks of parent and child tasks with supplied macroinstructions to enable execution of codes that use "pvm_spawn" and "pvm_parent."

Development of ENDF/B-IV multigroup neutron cross-section libraries for the LEOPARD and LASER codes. Technical report on Phase 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenquin, U.P.; Stewart, K.B.; Heeb, C.M.

1975-07-01

The principal aim of this neutron cross-section research is to provide the utility industry with a 'standard nuclear data base' that will perform satisfactorily when used for analysis of thermal power reactor systems. EPRI is coordinating its activities with those of the Cross Section Evaluation Working Group (CSEWG), responsible for the development of the Evaluated Nuclear Data File-B (ENDF/B) library, in order to improve the performance of the ENDF/B library in thermal reactors and other applications of interest to the utility industry. Battelle-Northwest (BNW) was commissioned to process the ENDF/B Version-4 data files into a group-constant form for use inmore » the LASER and LEOPARD neutronics codes. Performance information on the library should provide the necessary feedback for improving the next version of the library, and a consistent data base is expected to be useful in intercomparing the versions of the LASER and LEOPARD codes presently being used by different utility groups. This report describes the BNW multi-group libraries and the procedures followed in their preparation and testing. (GRA)« less

Algorithm-Based Fault Tolerance for Numerical Subroutines

NASA Technical Reports Server (NTRS)

Tumon, Michael; Granat, Robert; Lou, John

2007-01-01

A software library implements a new methodology of detecting faults in numerical subroutines, thus enabling application programs that contain the subroutines to recover transparently from single-event upsets. The software library in question is fault-detecting middleware that is wrapped around the numericalsubroutines. Conventional serial versions (based on LAPACK and FFTW) and a parallel version (based on ScaLAPACK) exist. The source code of the application program that contains the numerical subroutines is not modified, and the middleware is transparent to the user. The methodology used is a type of algorithm- based fault tolerance (ABFT). In ABFT, a checksum is computed before a computation and compared with the checksum of the computational result; an error is declared if the difference between the checksums exceeds some threshold. Novel normalization methods are used in the checksum comparison to ensure correct fault detections independent of algorithm inputs. In tests of this software reported in the peer-reviewed literature, this library was shown to enable detection of 99.9 percent of significant faults while generating no false alarms.

How to Use Benchmark and Cross-section Studies to Improve Data Libraries and Models

NASA Astrophysics Data System (ADS)

Wagner, V.; Suchopár, M.; Vrzalová, J.; Chudoba, P.; Svoboda, O.; Tichý, P.; Krása, A.; Majerle, M.; Kugler, A.; Adam, J.; Baldin, A.; Furman, W.; Kadykov, M.; Solnyshkin, A.; Tsoupko-Sitnikov, S.; Tyutyunikov, S.; Vladimirovna, N.; Závorka, L.

2016-06-01

Improvements of the Monte Carlo transport codes and cross-section libraries are very important steps towards usage of the accelerator-driven transmutation systems. We have conducted a lot of benchmark experiments with different set-ups consisting of lead, natural uranium and moderator irradiated by relativistic protons and deuterons within framework of the collaboration “Energy and Transmutation of Radioactive Waste”. Unfortunately, the knowledge of the total or partial cross-sections of important reactions is insufficient. Due to this reason we have started extensive studies of different reaction cross-sections. We measure cross-sections of important neutron reactions by means of the quasi-monoenergetic neutron sources based on the cyclotrons at Nuclear Physics Institute in Řež and at The Svedberg Laboratory in Uppsala. Measurements of partial cross-sections of relativistic deuteron reactions were the second direction of our studies. The new results obtained during last years will be shown. Possible use of these data for improvement of libraries, models and benchmark studies will be discussed.

Reactivity effects in VVER-1000 of the third unit of the kalinin nuclear power plant at physical start-up. Computations in ShIPR intellectual code system with library of two-group cross sections generated by UNK code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zizin, M. N.; Zimin, V. G.; Zizina, S. N., E-mail: zizin@adis.vver.kiae.ru

2010-12-15

The ShIPR intellectual code system for mathematical simulation of nuclear reactors includes a set of computing modules implementing the preparation of macro cross sections on the basis of the two-group library of neutron-physics cross sections obtained for the SKETCH-N nodal code. This library is created by using the UNK code for 3D diffusion computation of first VVER-1000 fuel loadings. Computation of neutron fields in the ShIPR system is performed using the DP3 code in the two-group diffusion approximation in 3D triangular geometry. The efficiency of all groups of control rods for the first fuel loading of the third unit ofmore » the Kalinin Nuclear Power Plant is computed. The temperature, barometric, and density effects of reactivity as well as the reactivity coefficient due to the concentration of boric acid in the reactor were computed additionally. Results of computations are compared with the experiment.« less

Reactivity effects in VVER-1000 of the third unit of the kalinin nuclear power plant at physical start-up. Computations in ShIPR intellectual code system with library of two-group cross sections generated by UNK code

NASA Astrophysics Data System (ADS)

Zizin, M. N.; Zimin, V. G.; Zizina, S. N.; Kryakvin, L. V.; Pitilimov, V. A.; Tereshonok, V. A.

2010-12-01

The ShIPR intellectual code system for mathematical simulation of nuclear reactors includes a set of computing modules implementing the preparation of macro cross sections on the basis of the two-group library of neutron-physics cross sections obtained for the SKETCH-N nodal code. This library is created by using the UNK code for 3D diffusion computation of first VVER-1000 fuel loadings. Computation of neutron fields in the ShIPR system is performed using the DP3 code in the two-group diffusion approximation in 3D triangular geometry. The efficiency of all groups of control rods for the first fuel loading of the third unit of the Kalinin Nuclear Power Plant is computed. The temperature, barometric, and density effects of reactivity as well as the reactivity coefficient due to the concentration of boric acid in the reactor were computed additionally. Results of computations are compared with the experiment.

Solar Eclipse (1979). Part II. Initial Results for Ionization Sources, Electron Density, and Minor Neutral Constituents.

DTIC Science & Technology

1980-10-01

OH 45433 Director Commandant Office of Missile Electronic Warfare US Army Field Artillery School ATTN: DELEW-M-STO (Dr. Steven Kovel) ATTN: ATSF- CF -R...Commander Commandant US Army White Sands Missile Range US Army Field Artillery School ATTN: STEWS-PT-AL (Laurel B. Saunders) ATTN: ATSF- CF -R White Sands...Commander Defense Communications Agency US Army INSCOM/Quest Research Corporation Technical Library Center ATTN: Mr. Donald Wilmot Code 222 6845 Elm Street

PLUMED 2: New feathers for an old bird

NASA Astrophysics Data System (ADS)

Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide; Camilloni, Carlo; Bussi, Giovanni

2014-02-01

Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs). The rapid changes in this field, in particular new directions in enhanced sampling and dimensionality reduction together with new hardware, require a code that is more flexible and more efficient. We therefore present PLUMED 2 here—a complete rewrite of the code in an object-oriented programming language (C++). This new version introduces greater flexibility and greater modularity, which both extends its core capabilities and makes it far easier to add new methods and CVs. It also has a simpler interface with the MD engines and provides a single software library containing both tools and core facilities. Ultimately, the new code better serves the ever-growing community of users and contributors in coping with the new challenges arising in the field.

Building Automatic Grading Tools for Basic of Programming Lab in an Academic Institution

NASA Astrophysics Data System (ADS)

Harimurti, Rina; Iwan Nurhidayat, Andi; Asmunin

2018-04-01

The skills of computer programming is a core competency that must be mastered by students majoring in computer sciences. The best way to improve this skill is through the practice of writing many programs to solve various problems from simple to complex. It takes hard work and a long time to check and evaluate the results of student labs one by one, especially if the number of students a lot. Based on these constrain, web proposes Automatic Grading Tools (AGT), the application that can evaluate and deeply check the source code in C, C++. The application architecture consists of students, web-based applications, compilers, and operating systems. Automatic Grading Tools (AGT) is implemented MVC Architecture and using open source software, such as laravel framework version 5.4, PostgreSQL 9.6, Bootstrap 3.3.7, and jquery library. Automatic Grading Tools has also been tested for real problems by submitting source code in C/C++ language and then compiling. The test results show that the AGT application has been running well.

TRIGA MARK-II source term

DOE Office of Scientific and Technical Information (OSTI.GOV)

Usang, M. D., E-mail: mark-dennis@nuclearmalaysia.gov.my; Hamzah, N. S., E-mail: mark-dennis@nuclearmalaysia.gov.my; Abi, M. J. B., E-mail: mark-dennis@nuclearmalaysia.gov.my

ORIGEN 2.2 are employed to obtain data regarding γ source term and the radio-activity of irradiated TRIGA fuel. The fuel composition are specified in grams for use as input data. Three types of fuel are irradiated in the reactor, each differs from the other in terms of the amount of Uranium compared to the total weight. Each fuel are irradiated for 365 days with 50 days time step. We obtain results on the total radioactivity of the fuel, the composition of activated materials, composition of fission products and the photon spectrum of the burned fuel. We investigate the differences ofmore » results using BWR and PWR library for ORIGEN. Finally, we compare the composition of major nuclides after 1 year irradiation of both ORIGEN library with results from WIMS. We found only minor disagreements between the yields of PWR and BWR libraries. In comparison with WIMS, the errors are a little bit more pronounced. To overcome this errors, the irradiation power used in ORIGEN could be increased a little, so that the differences in the yield of ORIGEN and WIMS could be reduced. A more permanent solution is to use a different code altogether to simulate burnup such as DRAGON and ORIGEN-S. The result of this study are essential for the design of radiation shielding from the fuel.« less

Final Report for ALCC Allocation: Predictive Simulation of Complex Flow in Wind Farms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barone, Matthew F.; Ananthan, Shreyas; Churchfield, Matt

This report documents work performed using ALCC computing resources granted under a proposal submitted in February 2016, with the resource allocation period spanning the period July 2016 through June 2017. The award allocation was 10.7 million processor-hours at the National Energy Research Scientific Computing Center. The simulations performed were in support of two projects: the Atmosphere to Electrons (A2e) project, supported by the DOE EERE office; and the Exascale Computing Project (ECP), supported by the DOE Office of Science. The project team for both efforts consists of staff scientists and postdocs from Sandia National Laboratories and the National Renewable Energymore » Laboratory. At the heart of these projects is the open-source computational-fluid-dynamics (CFD) code, Nalu. Nalu solves the low-Mach-number Navier-Stokes equations using an unstructured- grid discretization. Nalu leverages the open-source Trilinos solver library and the Sierra Toolkit (STK) for parallelization and I/O. This report documents baseline computational performance of the Nalu code on problems of direct relevance to the wind plant physics application - namely, Large Eddy Simulation (LES) of an atmospheric boundary layer (ABL) flow and wall-modeled LES of a flow past a static wind turbine rotor blade. Parallel performance of Nalu and its constituent solver routines residing in the Trilinos library has been assessed previously under various campaigns. However, both Nalu and Trilinos have been, and remain, in active development and resources have not been available previously to rigorously track code performance over time. With the initiation of the ECP, it is important to establish and document baseline code performance on the problems of interest. This will allow the project team to identify and target any deficiencies in performance, as well as highlight any performance bottlenecks as we exercise the code on a greater variety of platforms and at larger scales. The current study is rather modest in scale, examining performance on problem sizes of O(100 million) elements and core counts up to 8k cores. This will be expanded as more computational resources become available to the projects.« less

Texas Library Systems Act and Rules for Administering the Library Systems Act.

ERIC Educational Resources Information Center

Texas State Library, Austin. Dept. of Library Development.

This guide to the administration of the Library Systems Act for the State of Texas begins by presenting the text of the Library Systems Act. The relevant regulations from the Texas Administrative Code are then provided, covering such topics as standards for accreditation of a major resource system of libraries, minimum standards for accreditation…

Toward an architecture of attachment disorganization: John Bowlby's published and unpublished reflections.

PubMed

Solomon, Judith; Duschinsky, Robbie; Bakkum, Lianne; Schuengel, Carlo

2017-10-01

This article examines the construct of disorganized attachment originally proposed by Main and Solomon, developing some new conjectures based on inspiration from a largely unknown source: John Bowlby's unpublished texts, housed at the Wellcome Trust Library Archive in London (with permission from the Bowlby family). We explore Bowlby's discussions of disorganized attachment, which he understood from the perspective of ethological theories of conflict behavior. Bowlby's reflections regarding differences among the behaviors used to code disorganized attachment will be used to explore distinctions that may underlie the structure of the current coding system. The article closes with an emphasis on the importance Bowlby placed on Popper's distinction between the context of discovery and the context of justification in developmental science.

The NITON{reg_sign} XL-800 Series Multi-Element Spectrum Analyzer (Alloy Analyzer). Innovative Technology Summary Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2000-04-01

The NITON{reg_sign} 800 series analyzer is a hand-held, battery operated unit that measures 8-in x 3-in x 2-in and weighs 2.5 pounds. The analyzer uses x-ray fluorescence spectrum analysis to identify and quantify elements in metal and then compares the readings to a built-in library to determine a metal's alloy. The library contains 300 elements and alloys, and can be customized to identify other elements and alloys (depending on the sources in the instrument). The basic unit utilizes a Cadmium-109 source, but each analyzer unit can hold up to two sources. These sources include Iron-55 and Americium-241. Pushing a safetymore » button located on the side of the unit and placing it against a surface opens the shutter window. Within seconds the unit beeps, and displays the results. The analyzer stores up to 1,000 data sets, including sample identification codes using a barcode reader. The data is easily downloaded to a conventional computer when sampling has been completed. Batteries are good for 8-hrs and charge in less than 2 hours and it can be carried, shipped, or transported without exterior labeling, conforming to 49 CFR 143.421.« less

Evaluating Library Staff: A Performance Appraisal System.

ERIC Educational Resources Information Center

Belcastro, Patricia

This manual provides librarians and library managers with a performance appraisal system that measures staff fairly and objectively and links performance to the goals of the library. The following topics are addressed: (1) identifying expectations for quality service or standards of performance; (2) the importance of a library's code of service,…

California Library Laws, 2008

ERIC Educational Resources Information Center

Smith, Paul G., Ed.

2008-01-01

"California Library Laws 2008" is a selective guide to state laws and related materials that most directly affect the everyday operations of public libraries and organizations that work with public libraries. It is intended as a convenient reference, not as a replacement for the annotated codes or for legal advice. The guide is organized…

Open source pipeline for ESPaDOnS reduction and analysis

NASA Astrophysics Data System (ADS)

Martioli, Eder; Teeple, Doug; Manset, Nadine; Devost, Daniel; Withington, Kanoa; Venne, Andre; Tannock, Megan

2012-09-01

OPERA is a Canada-France-Hawaii Telescope (CFHT) open source collaborative software project currently under development for an ESPaDOnS echelle spectro-polarimetric image reduction pipeline. OPERA is designed to be fully automated, performing calibrations and reduction, producing one-dimensional intensity and polarimetric spectra. The calibrations are performed on two-dimensional images. Spectra are extracted using an optimal extraction algorithm. While primarily designed for CFHT ESPaDOnS data, the pipeline is being written to be extensible to other echelle spectrographs. A primary design goal is to make use of fast, modern object-oriented technologies. Processing is controlled by a harness, which manages a set of processing modules, that make use of a collection of native OPERA software libraries and standard external software libraries. The harness and modules are completely parametrized by site configuration and instrument parameters. The software is open- ended, permitting users of OPERA to extend the pipeline capabilities. All these features have been designed to provide a portable infrastructure that facilitates collaborative development, code re-usability and extensibility. OPERA is free software with support for both GNU/Linux and MacOSX platforms. The pipeline is hosted on SourceForge under the name "opera-pipeline".

Bio++: a set of C++ libraries for sequence analysis, phylogenetics, molecular evolution and population genetics.

PubMed

Dutheil, Julien; Gaillard, Sylvain; Bazin, Eric; Glémin, Sylvain; Ranwez, Vincent; Galtier, Nicolas; Belkhir, Khalid

2006-04-04

A large number of bioinformatics applications in the fields of bio-sequence analysis, molecular evolution and population genetics typically share input/output methods, data storage requirements and data analysis algorithms. Such common features may be conveniently bundled into re-usable libraries, which enable the rapid development of new methods and robust applications. We present Bio++, a set of Object Oriented libraries written in C++. Available components include classes for data storage and handling (nucleotide/amino-acid/codon sequences, trees, distance matrices, population genetics datasets), various input/output formats, basic sequence manipulation (concatenation, transcription, translation, etc.), phylogenetic analysis (maximum parsimony, markov models, distance methods, likelihood computation and maximization), population genetics/genomics (diversity statistics, neutrality tests, various multi-locus analyses) and various algorithms for numerical calculus. Implementation of methods aims at being both efficient and user-friendly. A special concern was given to the library design to enable easy extension and new methods development. We defined a general hierarchy of classes that allow the developer to implement its own algorithms while remaining compatible with the rest of the libraries. Bio++ source code is distributed free of charge under the CeCILL general public licence from its website http://kimura.univ-montp2.fr/BioPP.

iTesla Power Systems Library (iPSL): A Modelica library for phasor time-domain simulations

NASA Astrophysics Data System (ADS)

Vanfretti, L.; Rabuzin, T.; Baudette, M.; Murad, M.

The iTesla Power Systems Library (iPSL) is a Modelica package providing a set of power system components for phasor time-domain modeling and simulation. The Modelica language provides a systematic approach to develop models using a formal mathematical description, that uniquely specifies the physical behavior of a component or the entire system. Furthermore, the standardized specification of the Modelica language (Modelica Association [1]) enables unambiguous model exchange by allowing any Modelica-compliant tool to utilize the models for simulation and their analyses without the need of a specific model transformation tool. As the Modelica language is being developed with open specifications, any tool that implements these requirements can be utilized. This gives users the freedom of choosing an Integrated Development Environment (IDE) of their choice. Furthermore, any integration solver can be implemented within a Modelica tool to simulate Modelica models. Additionally, Modelica is an object-oriented language, enabling code factorization and model re-use to improve the readability of a library by structuring it with object-oriented hierarchy. The developed library is released under an open source license to enable a wider distribution and let the user customize it to their specific needs. This paper describes the iPSL and provides illustrative application examples.

ORBIT: A Code for Collective Beam Dynamics in High-Intensity Rings

NASA Astrophysics Data System (ADS)

Holmes, J. A.; Danilov, V.; Galambos, J.; Shishlo, A.; Cousineau, S.; Chou, W.; Michelotti, L.; Ostiguy, J.-F.; Wei, J.

2002-12-01

We are developing a computer code, ORBIT, specifically for beam dynamics calculations in high-intensity rings. Our approach allows detailed simulation of realistic accelerator problems. ORBIT is a particle-in-cell tracking code that transports bunches of interacting particles through a series of nodes representing elements, effects, or diagnostics that occur in the accelerator lattice. At present, ORBIT contains detailed models for strip-foil injection, including painting and foil scattering; rf focusing and acceleration; transport through various magnetic elements; longitudinal and transverse impedances; longitudinal, transverse, and three-dimensional space charge forces; collimation and limiting apertures; and the calculation of many useful diagnostic quantities. ORBIT is an object-oriented code, written in C++ and utilizing a scripting interface for the convenience of the user. Ongoing improvements include the addition of a library of accelerator maps, BEAMLINE/MXYZPTLK; the introduction of a treatment of magnet errors and fringe fields; the conversion of the scripting interface to the standard scripting language, Python; and the parallelization of the computations using MPI. The ORBIT code is an open source, powerful, and convenient tool for studying beam dynamics in high-intensity rings.

Codes, Costs, and Critiques: The Organization of Information in "Library Quarterly", 1931-2004

ERIC Educational Resources Information Center

Olson, Hope A.

2006-01-01

This article reports the results of a quantitative and thematic content analysis of the organization of information literature in the "Library Quarterly" ("LQ") between its inception in 1931 and 2004. The majority of articles in this category were published in the first half of "LQ's" run. Prominent themes have included cataloging codes and the…

DECEL1 Users Manual. A Fortran IV Program for Computing the Static Deflections of Structural Cable Arrays.

DTIC Science & Technology

1980-08-01

knots Figure 14. Current profile. 84 6; * .4. 0 E U U U -~ U U (.4 U @0 85 I UECfLI ?E)r eAtE NjKC 7 frCAd I o .,01 U.I 75o* ANL I U,) I000. 0.) AKC 3 U...NAVSCOLCECOFF C35 Port Hueneme, CA NAVSEASYSCOM Code SEA OOC Washington. DC NAVSEC Code 6034 (Library), Washington DC NAVSHIPREPFAC Library. Guam NAVSHIPYD Code

Design of self-coded combinatorial libraries to facilitate direct analysis of ligands by mass spectrometry.

PubMed

Hughes, I

1998-09-24

The direct analysis of selected components from combinatorial libraries by sensitive methods such as mass spectrometry is potentially more efficient than deconvolution and tagging strategies since additional steps of resynthesis or introduction of molecular tags are avoided. A substituent selection procedure is described that eliminates the mass degeneracy commonly observed in libraries prepared by "split-and-mix" methods, without recourse to high-resolution mass measurements. A set of simple rules guides the choice of substituents such that all components of the library have unique nominal masses. Additional rules extend the scope by ensuring that characteristic isotopic mass patterns distinguish isobaric components. The method is applicable to libraries having from two to four varying substituent groups and can encode from a few hundred to several thousand components. No restrictions are imposed on the manner in which the "self-coded" library is synthesized or screened.

An open-source library for the numerical modeling of mass-transfer in solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Novaresio, Valerio; García-Camprubí, María; Izquierdo, Salvador; Asinari, Pietro; Fueyo, Norberto

2012-01-01

The generation of direct current electricity using solid oxide fuel cells (SOFCs) involves several interplaying transport phenomena. Their simulation is crucial for the design and optimization of reliable and competitive equipment, and for the eventual market deployment of this technology. An open-source library for the computational modeling of mass-transport phenomena in SOFCs is presented in this article. It includes several multicomponent mass-transport models ( i.e. Fickian, Stefan-Maxwell and Dusty Gas Model), which can be applied both within porous media and in porosity-free domains, and several diffusivity models for gases. The library has been developed for its use with OpenFOAM ®, a widespread open-source code for fluid and continuum mechanics. The library can be used to model any fluid flow configuration involving multicomponent transport phenomena and it is validated in this paper against the analytical solution of one-dimensional test cases. In addition, it is applied for the simulation of a real SOFC and further validated using experimental data. Program summaryProgram title: multiSpeciesTransportModels Catalogue identifier: AEKB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 18 140 No. of bytes in distributed program, including test data, etc.: 64 285 Distribution format: tar.gz Programming language:: C++ Computer: Any x86 (the instructions reported in the paper consider only the 64 bit case for the sake of simplicity) Operating system: Generic Linux (the instructions reported in the paper consider only the open-source Ubuntu distribution for the sake of simplicity) Classification: 12 External routines: OpenFOAM® (version 1.6-ext) ( http://www.extend-project.de) Nature of problem: This software provides a library of models for the simulation of the steady state mass and momentum transport in a multi-species gas mixture, possibly in a porous medium. The software is particularly designed to be used as the mass-transport library for the modeling of solid oxide fuel cells (SOFC). When supplemented with other sub-models, such as thermal and charge-transport ones, it allows the prediction of the cell polarization curve and hence the cell performance. Solution method: Standard finite volume method (FVM) is used for solving all the conservation equations. The pressure-velocity coupling is solved using the SIMPLE algorithm (possibly adding a porous drag term if required). The mass transport can be calculated using different alternative models, namely Fick, Maxwell-Stefan or dusty gas model. The code adopts a segregated method to solve the resulting linear system of equations. The different regions of the SOFC, namely gas channels, electrodes and electrolyte, are solved independently, and coupled through boundary conditions. Restrictions: When extremely large species fluxes are considered, current implementation of the Neumann and Robin boundary conditions do not avoid negative values of molar and/or mass fractions, which finally end up with numerical instability. However this never happened in the documented runs. Eventually these boundary conditions could be reformulated to become more robust. Running time: From seconds to hours depending on the mesh size and number of species. For example, on a 64 bit machine with Intel Core Duo T8300 and 3 GBytes of RAM, the provided test run requires less than 1 second.

GoCxx: a tool to easily leverage C++ legacy code for multicore-friendly Go libraries and frameworks

NASA Astrophysics Data System (ADS)

Binet, Sébastien

2012-12-01

Current HENP libraries and frameworks were written before multicore systems became widely deployed and used. From this environment, a ‘single-thread’ processing model naturally emerged but the implicit assumptions it encouraged are greatly impairing our abilities to scale in a multicore/manycore world. Writing scalable code in C++ for multicore architectures, while doable, is no panacea. Sure, C++11 will improve on the current situation (by standardizing on std::thread, introducing lambda functions and defining a memory model) but it will do so at the price of complicating further an already quite sophisticated language. This level of sophistication has probably already strongly motivated analysis groups to migrate to CPython, hoping for its current limitations with respect to multicore scalability to be either lifted (Grand Interpreter Lock removal) or for the advent of a new Python VM better tailored for this kind of environment (PyPy, Jython, …) Could HENP migrate to a language with none of the deficiencies of C++ (build time, deployment, low level tools for concurrency) and with the fast turn-around time, simplicity and ease of coding of Python? This paper will try to make the case for Go - a young open source language with built-in facilities to easily express and expose concurrency - being such a language. We introduce GoCxx, a tool leveraging gcc-xml's output to automatize the tedious work of creating Go wrappers for foreign languages, a critical task for any language wishing to leverage legacy and field-tested code. We will conclude with the first results of applying GoCxx to real C++ code.

Benchmark of PENELOPE code for low-energy photon transport: dose comparisons with MCNP4 and EGS4.

PubMed

Ye, Sung-Joon; Brezovich, Ivan A; Pareek, Prem; Naqvi, Shahid A

2004-02-07

The expanding clinical use of low-energy photon emitting 125I and 103Pd seeds in recent years has led to renewed interest in their dosimetric properties. Numerous papers pointed out that higher accuracy could be obtained in Monte Carlo simulations by utilizing newer libraries for the low-energy photon cross-sections, such as XCOM and EPDL97. The recently developed PENELOPE 2001 Monte Carlo code is user friendly and incorporates photon cross-section data from the EPDL97. The code has been verified for clinical dosimetry of high-energy electron and photon beams, but has not yet been tested at low energies. In the present work, we have benchmarked the PENELOPE code for 10-150 keV photons. We computed radial dose distributions from 0 to 10 cm in water at photon energies of 10-150 keV using both PENELOPE and MCNP4C with either DLC-146 or DLC-200 cross-section libraries, assuming a point source located at the centre of a 30 cm diameter and 20 cm length cylinder. Throughout the energy range of simulated photons (except for 10 keV), PENELOPE agreed within statistical uncertainties (at worst +/- 5%) with MCNP/DLC-146 in the entire region of 1-10 cm and with published EGS4 data up to 5 cm. The dose at 1 cm (or dose rate constant) of PENELOPE agreed with MCNP/DLC-146 and EGS4 data within approximately +/- 2% in the range of 20-150 keV, while MCNP/DLC-200 produced values up to 9% lower in the range of 20-100 keV than PENELOPE or the other codes. However, the differences among the four datasets became negligible above 100 keV.

A new stellar spectrum interpolation algorithm and its application to Yunnan-III evolutionary population synthesis models

NASA Astrophysics Data System (ADS)

Cheng, Liantao; Zhang, Fenghui; Kang, Xiaoyu; Wang, Lang

2018-05-01

In evolutionary population synthesis (EPS) models, we need to convert stellar evolutionary parameters into spectra via interpolation in a stellar spectral library. For theoretical stellar spectral libraries, the spectrum grid is homogeneous on the effective-temperature and gravity plane for a given metallicity. It is relatively easy to derive stellar spectra. For empirical stellar spectral libraries, stellar parameters are irregularly distributed and the interpolation algorithm is relatively complicated. In those EPS models that use empirical stellar spectral libraries, different algorithms are used and the codes are often not released. Moreover, these algorithms are often complicated. In this work, based on a radial basis function (RBF) network, we present a new spectrum interpolation algorithm and its code. Compared with the other interpolation algorithms that are used in EPS models, it can be easily understood and is highly efficient in terms of computation. The code is written in MATLAB scripts and can be used on any computer system. Using it, we can obtain the interpolated spectra from a library or a combination of libraries. We apply this algorithm to several stellar spectral libraries (such as MILES, ELODIE-3.1 and STELIB-3.2) and give the integrated spectral energy distributions (ISEDs) of stellar populations (with ages from 1 Myr to 14 Gyr) by combining them with Yunnan-III isochrones. Our results show that the differences caused by the adoption of different EPS model components are less than 0.2 dex. All data about the stellar population ISEDs in this work and the RBF spectrum interpolation code can be obtained by request from the first author or downloaded from http://www1.ynao.ac.cn/˜zhangfh.

MT71x: Multi-Temperature Library Based on ENDF/B-VII.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conlin, Jeremy Lloyd; Parsons, Donald Kent; Gray, Mark Girard

The Nuclear Data Team has released a multitemperature transport library, MT71x, based upon ENDF/B-VII.1 with a few modifications as well as additional evaluations for a total of 427 isotope tables. The library was processed using NJOY2012.39 into 23 temperatures. MT71x consists of two sub-libraries; MT71xMG for multigroup energy representation data and MT71xCE for continuous energy representation data. These sub-libraries are suitable for deterministic transport and Monte Carlo transport applications, respectively. The SZAs used are the same for the two sub-libraries; that is, the same SZA can be used for both libraries. This makes comparisons between the two libraries and betweenmore » deterministic and Monte Carlo codes straightforward. Both the multigroup energy and continuous energy libraries were verified and validated with our checking codes checkmg and checkace (multigroup and continuous energy, respectively) Then an expanded suite of tests was used for additional verification and, finally, verified using an extensive suite of critical benchmark models. We feel that this library is suitable for all calculations and is particularly useful for calculations sensitive to temperature effects.« less

A FORTRAN source library for quaternion algebra. Application to multicomponent seismic data

NASA Astrophysics Data System (ADS)

Benaïssa, A.; Benaïssa, Z.; Ouadfeul, S.

2012-04-01

The quaternions, named also hypercomplex numbers, constituted of a real part and three imaginary parts, allow a representation of multi-component physical signals in geophysics. In FORTRAN, the need for programming new applications and extend programs to quaternions requires to enhance capabilities of this language. In this study, we develop, in FORTRAN 95, a source library which provides functions and subroutines making development and maintenance of programs devoted to quaternions, equivalent to those developed for the complex plane. The systematic use of generic functions and generic operators: 1/ allows using FORTRAN statements and operators extended to quaternions without renaming them and 2/ makes use of this statements transparent to the specificity of quaternions. The portability of this library is insured by the standard FORTRAN 95 strict norm which is independent of operating systems (OS). The execution time of quaternion applications, sometimes crucial for huge data sets, depends, generally, of compilers optimizations by the use of in lining and parallelisation. To show the use of the library, Fourier transform of a real one dimensional quaternionic seismic signal is presented. Furthermore, a FORTRAN code, which computes the quaternionic singular values decomposition (QSVD), is developed using the proposed library and applied to wave separation in multicomponent vertical seismic profile (VSP) synthetic and real data. The extracted wavefields have been highly enhanced, compared to those obtained with median filter, due to QSVD which takes into account the correlation between the different components of the seismic signal. Taken in total, these results demonstrate that use of quaternions can bring a significant improvement for some processing on three or four components seismic data. Keywords: Quaternion - FORTRAN - Vectorial processing - Multicomponent signal - VSP - Fourier transform.

jmzReader: A Java parser library to process and visualize multiple text and XML-based mass spectrometry data formats.

PubMed

Griss, Johannes; Reisinger, Florian; Hermjakob, Henning; Vizcaíno, Juan Antonio

2012-03-01

We here present the jmzReader library: a collection of Java application programming interfaces (APIs) to parse the most commonly used peak list and XML-based mass spectrometry (MS) data formats: DTA, MS2, MGF, PKL, mzXML, mzData, and mzML (based on the already existing API jmzML). The library is optimized to be used in conjunction with mzIdentML, the recently released standard data format for reporting protein and peptide identifications, developed by the HUPO proteomics standards initiative (PSI). mzIdentML files do not contain spectra data but contain references to different kinds of external MS data files. As a key functionality, all parsers implement a common interface that supports the various methods used by mzIdentML to reference external spectra. Thus, when developing software for mzIdentML, programmers no longer have to support multiple MS data file formats but only this one interface. The library (which includes a viewer) is open source and, together with detailed documentation, can be downloaded from http://code.google.com/p/jmzreader/. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

BLAS- BASIC LINEAR ALGEBRA SUBPROGRAMS

NASA Technical Reports Server (NTRS)

Krogh, F. T.

1994-01-01

The Basic Linear Algebra Subprogram (BLAS) library is a collection of FORTRAN callable routines for employing standard techniques in performing the basic operations of numerical linear algebra. The BLAS library was developed to provide a portable and efficient source of basic operations for designers of programs involving linear algebraic computations. The subprograms available in the library cover the operations of dot product, multiplication of a scalar and a vector, vector plus a scalar times a vector, Givens transformation, modified Givens transformation, copy, swap, Euclidean norm, sum of magnitudes, and location of the largest magnitude element. Since these subprograms are to be used in an ANSI FORTRAN context, the cases of single precision, double precision, and complex data are provided for. All of the subprograms have been thoroughly tested and produce consistent results even when transported from machine to machine. BLAS contains Assembler versions and FORTRAN test code for any of the following compilers: Lahey F77L, Microsoft FORTRAN, or IBM Professional FORTRAN. It requires the Microsoft Macro Assembler and a math co-processor. The PC implementation allows individual arrays of over 64K. The BLAS library was developed in 1979. The PC version was made available in 1986 and updated in 1988.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

Fortran graphics routines for the Macintosh

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shore, B.W.

1992-06-01

The Language Systems MPW Fortran is a popular Fortran compiler for the Macintosh. Unfortunately, it does not have any built-in calls to graphics routines (such as are available with Graflib on the NLTSS), so there is no simple way to make x-y plots from calls within Fortran. Instead, a file of data must be created and a commercial plotting routine (such as IGOR or KALEIDAGRAPH) or a spreadsheet with graphics (such as WINGZ) must be applied to post-process the data. The Macintosh does have available many built-in calls (to the Macintosh Toolbox) that allow drawing shapes and lines with quickdraw,more » but these are not designed for plotting functions and are difficult to learn to use. This work outlines some Fortran routines that can be called from LS Fortran to make the necessary calls to the Macintosh toolbox to create simple two-dimensional plots or contour plots. The source code DEMOGRAF.F shows how these routines may be used. DEMOGRAF.F simply demonstrates some Fortran subroutines that can be called with language systems MPW Fortran on the Macintosh to plot arrays of numbers. The subroutines essentially mimic the functionality that has been available at LTSS and NLTSS and UNICOS at LLNL. The graphics primitives are kept in four separate files, each containing several subroutines. The subroutines are compiled and stored in a library file, LIBgraf.o. Makefile is used to link this library to the source code. A discussion is included on requirements for interactive plotting of functions.« less

Chat Widgets for Science Libraries

ERIC Educational Resources Information Center

Meier, John J.

2008-01-01

This paper describes chat widgets, chunks of code that can be embedded on a web site to appear as an instant messaging system, and how they can be used on a science library web site to better serve library users. Interviews were conducted concerning experiences at science and humanities libraries and more similarities than differences were…

California Library Laws, 2009

ERIC Educational Resources Information Center

Smith, Paul G., Ed.

2009-01-01

California Library Laws 2009 is a selective guide to state laws and related materials that most directly affect the everyday operations of public libraries and organizations that work with public libraries. It is intended as a convenient reference, not as a replacement for the annotated codes or for legal advice. The guide is organized as follows.…

Access to Electronic Information, Services, and Networks: An Interpretation of the Library Bill of Rights.

ERIC Educational Resources Information Center

American Library Association, Chicago, IL. Office of Intellectual Freedom.

The American Library Association (ALA) expresses the basic principles of librarianship in its "Code of Ethics" and in the "Library Bill of Rights" and its interpretations. All library system and network policies, procedures or regulations relating to electronic resources and services should be scrutinized for potential…

Status of MAPA (Modular Accelerator Physics Analysis) and the Tech-X Object-Oriented Accelerator Library

NASA Astrophysics Data System (ADS)

Cary, J. R.; Shasharina, S.; Bruhwiler, D. L.

1998-04-01

The MAPA code is a fully interactive accelerator modeling and design tool consisting of a GUI and two object-oriented C++ libraries: a general library suitable for treatment of any dynamical system, and an accelerator library including many element types plus an accelerator class. The accelerator library inherits directly from the system library, which uses hash tables to store any relevant parameters or strings. The GUI can access these hash tables in a general way, allowing the user to invoke a window displaying all relevant parameters for a particular element type or for the accelerator class, with the option to change those parameters. The system library can advance an arbitrary number of dynamical variables through an arbitrary mapping. The accelerator class inherits this capability and overloads the relevant functions to advance the phase space variables of a charged particle through a string of elements. Among other things, the GUI makes phase space plots and finds fixed points of the map. We discuss the object hierarchy of the two libraries and use of the code.

SubductionGenerator: A program to build three-dimensional plate configurations

NASA Astrophysics Data System (ADS)

Jadamec, M. A.; Kreylos, O.; Billen, M. I.; Turcotte, D. L.; Knepley, M.

2016-12-01

Geologic, geochemical, and geophysical data from subduction zones indicate that a two-dimensional paradigm for plate tectonic boundaries is no longer adequate to explain the observations. Many open source software packages exist to simulate the viscous flow of the Earth, such as the dynamics of subduction. However, there are few open source programs that generate the three-dimensional model input. We present an open source software program, SubductionGenerator, that constructs the three-dimensional initial thermal structure and plate boundary structure. A 3D model mesh and tectonic configuration are constructed based on a user specified model domain, slab surface, seafloor age grid file, and shear zone surface. The initial 3D thermal structure for the plates and mantle within the model domain is then constructed using a series of libraries within the code that use a half-space cooling model, plate cooling model, and smoothing functions. The code maps the initial 3D thermal structure and the 3D plate interface onto the mesh nodes using a series of libraries including a k-d tree to increase efficiency. In this way, complicated geometries and multiple plates with variable thickness can be built onto a multi-resolution finite element mesh with a 3D thermal structure and 3D isotropic shear zones oriented at any angle with respect to the grid. SubductionGenerator is aimed at model set-ups more representative of the earth, which can be particularly challenging to construct. Examples include subduction zones where the physical attributes vary in space, such as slab dip and temperature, and overriding plate temperature and thickness. Thus, the program can been used to construct initial tectonic configurations for triple junctions and plate boundary corners.

California State Library: Processing Center Design and Specifications. Volume III, Coding Manual.

ERIC Educational Resources Information Center

Sherman, Don; Shoffner, Ralph M.

As part of the report on the California State Library Processing Center design and specifications, this volume is a coding manual for the conversion of catalog card data to a machine-readable form. The form is compatible with the national MARC system, while at the same time it contains provisions for problems peculiar to the local situation. This…

Biopython: freely available Python tools for computational molecular biology and bioinformatics

PubMed Central

Cock, Peter J. A.; Antao, Tiago; Chang, Jeffrey T.; Chapman, Brad A.; Cox, Cymon J.; Dalke, Andrew; Friedberg, Iddo; Hamelryck, Thomas; Kauff, Frank; Wilczynski, Bartek; de Hoon, Michiel J. L.

2009-01-01

Summary: The Biopython project is a mature open source international collaboration of volunteer developers, providing Python libraries for a wide range of bioinformatics problems. Biopython includes modules for reading and writing different sequence file formats and multiple sequence alignments, dealing with 3D macro molecular structures, interacting with common tools such as BLAST, ClustalW and EMBOSS, accessing key online databases, as well as providing numerical methods for statistical learning. Availability: Biopython is freely available, with documentation and source code at www.biopython.org under the Biopython license. Contact: All queries should be directed to the Biopython mailing lists, see www.biopython.org/wiki/_Mailing_listspeter.cock@scri.ac.uk. PMID:19304878

MX: A beamline control system toolkit

NASA Astrophysics Data System (ADS)

Lavender, William M.

2000-06-01

The development of experimental and beamline control systems for two Collaborative Access Teams at the Advanced Photon Source has resulted in the creation of a portable data acquisition and control toolkit called MX. MX consists of a set of servers, application programs and libraries that enable the creation of command line and graphical user interface applications that may be easily retargeted to new and different kinds of motor and device controllers. The source code for MX is written in ANSI C and Tcl/Tk with interprocess communication via TCP/IP. MX is available for several versions of Unix, Windows 95/98/NT and DOS. It may be downloaded from the web site http://www.imca.aps.anl.gov/mx/.

The effects of nuclear data library processing on Geant4 and MCNP simulations of the thermal neutron scattering law

NASA Astrophysics Data System (ADS)

Hartling, K.; Ciungu, B.; Li, G.; Bentoumi, G.; Sur, B.

2018-05-01

Monte Carlo codes such as MCNP and Geant4 rely on a combination of physics models and evaluated nuclear data files (ENDF) to simulate the transport of neutrons through various materials and geometries. The grid representation used to represent the final-state scattering energies and angles associated with neutron scattering interactions can significantly affect the predictions of these codes. In particular, the default thermal scattering libraries used by MCNP6.1 and Geant4.10.3 do not accurately reproduce the ENDF/B-VII.1 model in simulations of the double-differential cross section for thermal neutrons interacting with hydrogen nuclei in a thin layer of water. However, agreement between model and simulation can be achieved within the statistical error by re-processing ENDF/B-VII.I thermal scattering libraries with the NJOY code. The structure of the thermal scattering libraries and sampling algorithms in MCNP and Geant4 are also reviewed.

Analysis of dosimetry from the H.B. Robinson unit 2 pressure vessel benchmark using RAPTOR-M3G and ALPAN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fischer, G.A.

2011-07-01

Document available in abstract form only, full text of document follows: The dosimetry from the H. B. Robinson Unit 2 Pressure Vessel Benchmark is analyzed with a suite of Westinghouse-developed codes and data libraries. The radiation transport from the reactor core to the surveillance capsule and ex-vessel locations is performed by RAPTOR-M3G, a parallel deterministic radiation transport code that calculates high-resolution neutron flux information in three dimensions. The cross-section library used in this analysis is the ALPAN library, an Evaluated Nuclear Data File (ENDF)/B-VII.0-based library designed for reactor dosimetry and fluence analysis applications. Dosimetry is evaluated with the industry-standard SNLRMLmore » reactor dosimetry cross-section data library. (authors)« less

Study on the PGNAA measurement of heavy metals in aqueous solution by the Monte Carlo-Library Least-Squares (MCLLS) approach.

PubMed

Zhang, Yan; Jia, WenBao; Gardner, Robin; Shan, Qing; Hei, Daqian

2018-02-01

In the present work, a prompt gamma neutron activation analysis (PGNAA) setup, which consists of a 300mCi 241 Americium-Beryllium (Am-Be) neutron source and a 4 × 4-in. Bismuth germanium oxide (BGO) detector, was developed for heavy metal detection in aqueous solutions. A series of standard samples with analytical purity were prepared by dissolving heavy metals in deionized water. Quantitative spectrum analysis was performed by the Monte Carlo-Least-Squares (MCLLS) approach to measure the standard samples. The detector response functions of 4 × 4-in. BGO detector were generated by using the CEARDRF code. The element libraries were simulated in silico by the CEARCPG code, which was developed by Dr. Gardner. The simulation results presented were in very good agreement with the experimental results. The correlation coefficients were very close to 1 when the fitted spectrum was compared with the experimental spectrum. By applying the MCLLS approach, the relative deviation of the measurement accuracy was less than 2.27% for Ni, Mn, and Cu and up to 69.33% for Pb. Copyright © 2017 Elsevier Ltd. All rights reserved.

Gnuastro: GNU Astronomy Utilities

NASA Astrophysics Data System (ADS)

Akhlaghi, Mohammad

2018-01-01

Gnuastro (GNU Astronomy Utilities) manipulates and analyzes astronomical data. It is an official GNU package of a large collection of programs and C/C++ library functions. Command-line programs perform arithmetic operations on images, convert FITS images to common types like JPG or PDF, convolve an image with a given kernel or matching of kernels, perform cosmological calculations, crop parts of large images (possibly in multiple files), manipulate FITS extensions and keywords, and perform statistical operations. In addition, it contains programs to make catalogs from detection maps, add noise, make mock profiles with a variety of radial functions using monte-carlo integration for their centers, match catalogs, and detect objects in an image among many other operations. The command-line programs share the same basic command-line user interface for the comfort of both the users and developers. Gnuastro is written to comply fully with the GNU coding standards and integrates well with all Unix-like operating systems. This enables astronomers to expect a fully familiar experience in the source code, building, installing and command-line user interaction that they have seen in all the other GNU software that they use. Gnuastro's extensive library is included for users who want to build their own unique programs.

FORTRAN multitasking library for use on the ELXSI 6400 and the CRAY XMP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montry, G.R.

1985-07-16

A library of FORTRAN-based multitasking routines has been written for the ELXSI 6400 and the CRAY XMP. This library is designed to make multitasking codes easily transportable between machines with different hardware configurations. The library provides enhanced error checking and diagnostics over vendor-supplied multitasking intrinsics. The library also contains multitasking control structures not normally supplied by the vendor.

Selection of specific protein binders for pre-defined targets from an optimized library of artificial helicoidal repeat proteins (alphaRep).

PubMed

Guellouz, Asma; Valerio-Lepiniec, Marie; Urvoas, Agathe; Chevrel, Anne; Graille, Marc; Fourati-Kammoun, Zaineb; Desmadril, Michel; van Tilbeurgh, Herman; Minard, Philippe

2013-01-01

We previously designed a new family of artificial proteins named αRep based on a subgroup of thermostable helicoidal HEAT-like repeats. We have now assembled a large optimized αRep library. In this library, the side chains at each variable position are not fully randomized but instead encoded by a distribution of codons based on the natural frequency of side chains of the natural repeats family. The library construction is based on a polymerization of micro-genes and therefore results in a distribution of proteins with a variable number of repeats. We improved the library construction process using a "filtration" procedure to retain only fully coding modules that were recombined to recreate sequence diversity. The final library named Lib2.1 contains 1.7×10(9) independent clones. Here, we used phage display to select, from the previously described library or from the new library, new specific αRep proteins binding to four different non-related predefined protein targets. Specific binders were selected in each case. The results show that binders with various sizes are selected including relatively long sequences, with up to 7 repeats. ITC-measured affinities vary with Kd values ranging from micromolar to nanomolar ranges. The formation of complexes is associated with a significant thermal stabilization of the bound target protein. The crystal structures of two complexes between αRep and their cognate targets were solved and show that the new interfaces are established by the variable surfaces of the repeated modules, as well by the variable N-cap residues. These results suggest that αRep library is a new and versatile source of tight and specific binding proteins with favorable biophysical properties.

libmpdata++ 1.0: a library of parallel MPDATA solvers for systems of generalised transport equations

NASA Astrophysics Data System (ADS)

Jaruga, A.; Arabas, S.; Jarecka, D.; Pawlowska, H.; Smolarkiewicz, P. K.; Waruszewski, M.

2015-04-01

This paper accompanies the first release of libmpdata++, a C++ library implementing the multi-dimensional positive-definite advection transport algorithm (MPDATA) on regular structured grid. The library offers basic numerical solvers for systems of generalised transport equations. The solvers are forward-in-time, conservative and non-linearly stable. The libmpdata++ library covers the basic second-order-accurate formulation of MPDATA, its third-order variant, the infinite-gauge option for variable-sign fields and a flux-corrected transport extension to guarantee non-oscillatory solutions. The library is equipped with a non-symmetric variational elliptic solver for implicit evaluation of pressure gradient terms. All solvers offer parallelisation through domain decomposition using shared-memory parallelisation. The paper describes the library programming interface, and serves as a user guide. Supported options are illustrated with benchmarks discussed in the MPDATA literature. Benchmark descriptions include code snippets as well as quantitative representations of simulation results. Examples of applications include homogeneous transport in one, two and three dimensions in Cartesian and spherical domains; a shallow-water system compared with analytical solution (originally derived for a 2-D case); and a buoyant convection problem in an incompressible Boussinesq fluid with interfacial instability. All the examples are implemented out of the library tree. Regardless of the differences in the problem dimensionality, right-hand-side terms, boundary conditions and parallelisation approach, all the examples use the same unmodified library, which is a key goal of libmpdata++ design. The design, based on the principle of separation of concerns, prioritises the user and developer productivity. The libmpdata++ library is implemented in C++, making use of the Blitz++ multi-dimensional array containers, and is released as free/libre and open-source software.

libmpdata++ 0.1: a library of parallel MPDATA solvers for systems of generalised transport equations

NASA Astrophysics Data System (ADS)

Jaruga, A.; Arabas, S.; Jarecka, D.; Pawlowska, H.; Smolarkiewicz, P. K.; Waruszewski, M.

2014-11-01

This paper accompanies first release of libmpdata++, a C++ library implementing the Multidimensional Positive-Definite Advection Transport Algorithm (MPDATA). The library offers basic numerical solvers for systems of generalised transport equations. The solvers are forward-in-time, conservative and non-linearly stable. The libmpdata++ library covers the basic second-order-accurate formulation of MPDATA, its third-order variant, the infinite-gauge option for variable-sign fields and a flux-corrected transport extension to guarantee non-oscillatory solutions. The library is equipped with a non-symmetric variational elliptic solver for implicit evaluation of pressure gradient terms. All solvers offer parallelisation through domain decomposition using shared-memory parallelisation. The paper describes the library programming interface, and serves as a user guide. Supported options are illustrated with benchmarks discussed in the MPDATA literature. Benchmark descriptions include code snippets as well as quantitative representations of simulation results. Examples of applications include: homogeneous transport in one, two and three dimensions in Cartesian and spherical domains; shallow-water system compared with analytical solution (originally derived for a 2-D case); and a buoyant convection problem in an incompressible Boussinesq fluid with interfacial instability. All the examples are implemented out of the library tree. Regardless of the differences in the problem dimensionality, right-hand-side terms, boundary conditions and parallelisation approach, all the examples use the same unmodified library, which is a key goal of libmpdata++ design. The design, based on the principle of separation of concerns, prioritises the user and developer productivity. The libmpdata++ library is implemented in C++, making use of the Blitz++ multi-dimensional array containers, and is released as free/libre and open-source software.

Selection of Specific Protein Binders for Pre-Defined Targets from an Optimized Library of Artificial Helicoidal Repeat Proteins (alphaRep)

PubMed Central

Chevrel, Anne; Graille, Marc; Fourati-Kammoun, Zaineb; Desmadril, Michel; van Tilbeurgh, Herman; Minard, Philippe

2013-01-01

We previously designed a new family of artificial proteins named αRep based on a subgroup of thermostable helicoidal HEAT-like repeats. We have now assembled a large optimized αRep library. In this library, the side chains at each variable position are not fully randomized but instead encoded by a distribution of codons based on the natural frequency of side chains of the natural repeats family. The library construction is based on a polymerization of micro-genes and therefore results in a distribution of proteins with a variable number of repeats. We improved the library construction process using a “filtration” procedure to retain only fully coding modules that were recombined to recreate sequence diversity. The final library named Lib2.1 contains 1.7×109 independent clones. Here, we used phage display to select, from the previously described library or from the new library, new specific αRep proteins binding to four different non-related predefined protein targets. Specific binders were selected in each case. The results show that binders with various sizes are selected including relatively long sequences, with up to 7 repeats. ITC-measured affinities vary with Kd values ranging from micromolar to nanomolar ranges. The formation of complexes is associated with a significant thermal stabilization of the bound target protein. The crystal structures of two complexes between αRep and their cognate targets were solved and show that the new interfaces are established by the variable surfaces of the repeated modules, as well by the variable N-cap residues. These results suggest that αRep library is a new and versatile source of tight and specific binding proteins with favorable biophysical properties. PMID:24014183

FY2012 summary of tasks completed on PROTEUS-thermal work.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, C.H.; Smith, M.A.

2012-06-06

PROTEUS is a suite of the neutronics codes, both old and new, that can be used within the SHARP codes being developed under the NEAMS program. Discussion here is focused on updates and verification and validation activities of the SHARP neutronics code, DeCART, for application to thermal reactor analysis. As part of the development of SHARP tools, the different versions of the DeCART code created for PWR, BWR, and VHTR analysis were integrated. Verification and validation tests for the integrated version were started, and the generation of cross section libraries based on the subgroup method was revisited for the targetedmore » reactor types. The DeCART code has been reorganized in preparation for an efficient integration of the different versions for PWR, BWR, and VHTR analysis. In DeCART, the old-fashioned common blocks and header files have been replaced by advanced memory structures. However, the changing of variable names was minimized in order to limit problems with the code integration. Since the remaining stability problems of DeCART were mostly caused by the CMFD methodology and modules, significant work was performed to determine whether they could be replaced by more stable methods and routines. The cross section library is a key element to obtain accurate solutions. Thus, the procedure for generating cross section libraries was revisited to provide libraries tailored for the targeted reactor types. To improve accuracy in the cross section library, an attempt was made to replace the CENTRM code by the MCNP Monte Carlo code as a tool obtaining reference resonance integrals. The use of the Monte Carlo code allows us to minimize problems or approximations that CENTRM introduces since the accuracy of the subgroup data is limited by that of the reference solutions. The use of MCNP requires an additional set of libraries without resonance cross sections so that reference calculations can be performed for a unit cell in which only one isotope of interest includes resonance cross sections, among the isotopes in the composition. The OECD MHTGR-350 benchmark core was simulated using DeCART as initial focus of the verification/validation efforts. Among the benchmark problems, Exercise 1 of Phase 1 is a steady-state benchmark case for the neutronics calculation for which block-wise cross sections were provided in 26 energy groups. This type of problem was designed for a homogenized geometry solver like DIF3D rather than the high-fidelity code DeCART. Instead of the homogenized block cross sections given in the benchmark, the VHTR-specific 238-group ENDF/B-VII.0 library of DeCART was directly used for preliminary calculations. Initial results showed that the multiplication factors of a fuel pin and a fuel block with or without a control rod hole were off by 6, -362, and -183 pcm Dk from comparable MCNP solutions, respectively. The 2-D and 3-D one-third core calculations were also conducted for the all-rods-out (ARO) and all-rods-in (ARI) configurations, producing reasonable results. Figure 1 illustrates the intermediate (1.5 eV - 17 keV) and thermal (below 1.5 eV) group flux distributions. As seen from VHTR cores with annular fuels, the intermediate group fluxes are relatively high in the fuel region, but the thermal group fluxes are higher in the inner and outer graphite reflector regions than in the fuel region. To support the current project, a new three-year I-NERI collaboration involving ANL and KAERI was started in November 2011, focused on performing in-depth verification and validation of high-fidelity multi-physics simulation codes for LWR and VHTR. The work scope includes generating improved cross section libraries for the targeted reactor types, developing benchmark models for verification and validation of the neutronics code with or without thermo-fluid feedback, and performing detailed comparisons of predicted reactor parameters against both Monte Carlo solutions and experimental measurements. The following list summarizes the work conducted so far for PROTEUS-Thermal Tasks: Unification of different versions of DeCART was initiated, and at the same time code modernization was conducted to make code unification efficient; (2) Regeneration of cross section libraries was attempted for the targeted reactor types, and the procedure for generating cross section libraries was updated by replacing CENTRM with MCNP for reference resonance integrals; (3) The MHTGR-350 benchmark core was simulated using DeCART with VHTR-specific 238-group ENDF/B-VII.0 library, and MCNP calculations were performed for comparison; and (4) Benchmark problems for PWR and BWR analysis were prepared for the DeCART verification/validation effort. In the coming months, the work listed above will be completed. Cross section libraries will be generated with optimized group structures for specific reactor types.« less

Sustaining Open Source Communities through Hackathons - An Example from the ASPECT Community

NASA Astrophysics Data System (ADS)

Heister, T.; Hwang, L.; Bangerth, W.; Kellogg, L. H.

2016-12-01

The ecosystem surrounding a successful scientific open source software package combines both social and technical aspects. Much thought has been given to the technology side of writing sustainable software for large infrastructure projects and software libraries, but less about building the human capacity to perpetuate scientific software used in computational modeling. One effective format for building capacity is regular multi-day hackathons. Scientific hackathons bring together a group of science domain users and scientific software contributors to make progress on a specific software package. Innovation comes through the chance to work with established and new collaborations. Especially in the domain sciences with small communities, hackathons give geographically distributed scientists an opportunity to connect face-to-face. They foster lively discussions amongst scientists with different expertise, promote new collaborations, and increase transparency in both the technical and scientific aspects of code development. ASPECT is an open source, parallel, extensible finite element code to simulate thermal convection, that began development in 2011 under the Computational Infrastructure for Geodynamics. ASPECT hackathons for the past 3 years have grown the number of authors to >50, training new code maintainers in the process. Hackathons begin with leaders establishing project-specific conventions for development, demonstrating the workflow for code contributions, and reviewing relevant technical skills. Each hackathon expands the developer community. Over 20 scientists add >6,000 lines of code during the >1 week event. Participants grow comfortable contributing to the repository and over half continue to contribute afterwards. A high return rate of participants ensures continuity and stability of the group as well as mentoring for novice members. We hope to build other software communities on this model, but anticipate each to bring their own unique challenges.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

NASA Technical Reports Server (NTRS)

McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford

2002-01-01

This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

Automating tasks in protein structure determination with the clipper python module.

PubMed

McNicholas, Stuart; Croll, Tristan; Burnley, Tom; Palmer, Colin M; Hoh, Soon Wen; Jenkins, Huw T; Dodson, Eleanor; Cowtan, Kevin; Agirre, Jon

2018-01-01

Scripting programming languages provide the fastest means of prototyping complex functionality. Those with a syntax and grammar resembling human language also greatly enhance the maintainability of the produced source code. Furthermore, the combination of a powerful, machine-independent scripting language with binary libraries tailored for each computer architecture allows programs to break free from the tight boundaries of efficiency traditionally associated with scripts. In the present work, we describe how an efficient C++ crystallographic library such as Clipper can be wrapped, adapted and generalized for use in both crystallographic and electron cryo-microscopy applications, scripted with the Python language. We shall also place an emphasis on best practices in automation, illustrating how this can be achieved with this new Python module. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

RTE: A UNIX library with on-line documentation and sample programs for microwave radiative transfer calculations

NASA Astrophysics Data System (ADS)

Reynolds, J. C.; Schroeder, J. A.

1993-03-01

The FORTRAN library that the NOAA Wave Propagation Laboratory (WPL) developed to perform radiative transfer calculations for an upward-looking microwave radiometer is described. Although the theory and algorithms have been used for many years in WPL radiometer research, the Radiative Transfer Equation (RTE) software has combined them into a toolbox that is portable, readable, application independent, and easy to update. RTE has been optimized for the UNIX environment. However, the FORTRAN source code can be compiled on any platform that provides a Standard FORTRAN 77 compiler. RTE allows a user to do cloud modeling, calibrate radiometers, simulate hypothetical radiometer systems, develop retrieval techniques, and compute weighting functions. The radiative transfer model used is valid for channel frequencies below 1000 GHz in clear conditions and for frequencies below 100 GHz when clouds are present.

The Microsoft Biology Foundation Applications for High-Throughput Sequencing

PubMed Central

Mercer, S.

2010-01-01

w9-2 The need for reusable libraries of bioinformatics functions has been recognized for many years and a number of language-specific toolkits have been constructed. Such toolkits have served as valuable nucleation points for the community, promoting the sharing of code and establishing standards. The majority of DNA sequencing machines and many other standard pieces of lab equipment are controlled by PCs using Windows, and a Microsoft genomics toolkit would enable initial processing and quality control to happen closer to the instrumentation and provide opportunities for added-value services within core facilities. The Microsoft Biology Foundation (MBF) is an open source software library, freely available for both commercial and academic use, available as an early-stage betafrom mbf.codeplex.com. This presentation will describe the structure and goals of MBF and demonstrate some of its uses.

Application Reuse Library for Software, Requirements, and Guidelines

NASA Technical Reports Server (NTRS)

Malin, Jane T.; Thronesbery, Carroll

1994-01-01

Better designs are needed for expert systems and other operations automation software, for more reliable, usable and effective human support. A prototype computer-aided Application Reuse Library shows feasibility of supporting concurrent development and improvement of advanced software by users, analysts, software developers, and human-computer interaction experts. Such a library expedites development of quality software, by providing working, documented examples, which support understanding, modification and reuse of requirements as well as code. It explicitly documents and implicitly embodies design guidelines, standards and conventions. The Application Reuse Library provides application modules with Demo-and-Tester elements. Developers and users can evaluate applicability of a library module and test modifications, by running it interactively. Sub-modules provide application code and displays and controls. The library supports software modification and reuse, by providing alternative versions of application and display functionality. Information about human support and display requirements is provided, so that modifications will conform to guidelines. The library supports entry of new application modules from developers throughout an organization. Example library modules include a timer, some buttons and special fonts, and a real-time data interface program. The library prototype is implemented in the object-oriented G2 environment for developing real-time expert systems.

Improvement of Modeling HTGR Neutron Physics by Uncertainty Analysis with the Use of Cross-Section Covariance Information

NASA Astrophysics Data System (ADS)

Boyarinov, V. F.; Grol, A. V.; Fomichenko, P. A.; Ternovykh, M. Yu

2017-01-01

This work is aimed at improvement of HTGR neutron physics design calculations by application of uncertainty analysis with the use of cross-section covariance information. Methodology and codes for preparation of multigroup libraries of covariance information for individual isotopes from the basic 44-group library of SCALE-6 code system were developed. A 69-group library of covariance information in a special format for main isotopes and elements typical for high temperature gas cooled reactors (HTGR) was generated. This library can be used for estimation of uncertainties, associated with nuclear data, in analysis of HTGR neutron physics with design codes. As an example, calculations of one-group cross-section uncertainties for fission and capture reactions for main isotopes of the MHTGR-350 benchmark, as well as uncertainties of the multiplication factor (k∞) for the MHTGR-350 fuel compact cell model and fuel block model were performed. These uncertainties were estimated by the developed technology with the use of WIMS-D code and modules of SCALE-6 code system, namely, by TSUNAMI, KENO-VI and SAMS. Eight most important reactions on isotopes for MHTGR-350 benchmark were identified, namely: 10B(capt), 238U(n,γ), ν5, 235U(n,γ), 238U(el), natC(el), 235U(fiss)-235U(n,γ), 235U(fiss).

JADAMILU: a software code for computing selected eigenvalues of large sparse symmetric matrices

NASA Astrophysics Data System (ADS)

Bollhöfer, Matthias; Notay, Yvan

2007-12-01

A new software code for computing selected eigenvalues and associated eigenvectors of a real symmetric matrix is described. The eigenvalues are either the smallest or those closest to some specified target, which may be in the interior of the spectrum. The underlying algorithm combines the Jacobi-Davidson method with efficient multilevel incomplete LU (ILU) preconditioning. Key features are modest memory requirements and robust convergence to accurate solutions. Parameters needed for incomplete LU preconditioning are automatically computed and may be updated at run time depending on the convergence pattern. The software is easy to use by non-experts and its top level routines are written in FORTRAN 77. Its potentialities are demonstrated on a few applications taken from computational physics. Program summaryProgram title: JADAMILU Catalogue identifier: ADZT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 101 359 No. of bytes in distributed program, including test data, etc.: 7 493 144 Distribution format: tar.gz Programming language: Fortran 77 Computer: Intel or AMD with g77 and pgf; Intel EM64T or Itanium with ifort; AMD Opteron with g77, pgf and ifort; Power (IBM) with xlf90. Operating system: Linux, AIX RAM: problem dependent Word size: real:8; integer: 4 or 8, according to user's choice Classification: 4.8 Nature of problem: Any physical problem requiring the computation of a few eigenvalues of a symmetric matrix. Solution method: Jacobi-Davidson combined with multilevel ILU preconditioning. Additional comments: We supply binaries rather than source code because JADAMILU uses the following external packages: MC64. This software is copyrighted software and not freely available. COPYRIGHT (c) 1999 Council for the Central Laboratory of the Research Councils. AMD. Copyright (c) 2004-2006 by Timothy A. Davis, Patrick R. Amestoy, and Iain S. Duff. Source code is distributed by the authors under the GNU LGPL licence. BLAS. The reference BLAS is a freely-available software package. It is available from netlib via anonymous ftp and the World Wide Web. LAPACK. The complete LAPACK package or individual routines from LAPACK are freely available on netlib and can be obtained via the World Wide Web or anonymous ftp. For maximal benefit to the community, we added the sources we are proprietary of to the tar.gz file submitted for inclusion in the CPC library. However, as explained in the README file, users willing to compile the code instead of using binaries should first obtain the sources for the external packages mentioned above (email and/or web addresses are provided). Running time: Problem dependent; the test examples provided with the code only take a few seconds to run; timing results for large scale problems are given in Section 5.

MatProps: Material Properties Database and Associated Access Library

DOE Office of Scientific and Technical Information (OSTI.GOV)

Durrenberger, J K; Becker, R C; Goto, D M

2007-08-13

Coefficients for analytic constitutive and equation of state models (EOS), which are used by many hydro codes at LLNL, are currently stored in a legacy material database (Steinberg, UCRL-MA-106349). Parameters for numerous materials are available through this database, and include Steinberg-Guinan and Steinberg-Lund constitutive models for metals, JWL equations of state for high explosives, and Mie-Gruniesen equations of state for metals. These constitutive models are used in most of the simulations done by ASC codes today at Livermore. Analytic EOSs are also still used, but have been superseded in many cases by tabular representations in LEOS (http://leos.llnl.gov). Numerous advanced constitutivemore » models have been developed and implemented into ASC codes over the past 20 years. These newer models have more physics and better representations of material strength properties than their predecessors, and therefore more model coefficients. However, a material database of these coefficients is not readily available. Therefore incorporating these coefficients with those of the legacy models into a portable database that could be shared amongst codes would be most welcome. The goal of this paper is to describe the MatProp effort at LLNL to create such a database and associated access library that could be used by codes throughout the DOE complex and beyond. We have written an initial version of the MatProp database and access library and our DOE/ASC code ALE3D (Nichols et. al., UCRL-MA-152204) is able to import information from the database. The database, a link to which exists on the Sourceforge server at LLNL, contains coefficients for many materials and models (see Appendix), and includes material parameters in the following categories--flow stress, shear modulus, strength, damage, and equation of state. Future versions of the Matprop database and access library will include the ability to read and write material descriptions that can be exchanged between codes. It will also include an ability to do unit changes, i.e. have the library return parameters in user-specified unit systems. In addition to these, additional material categories can be added (e.g., phase change kinetics, etc.). The Matprop database and access library is part of a larger set of tools used at LLNL for assessing material model behavior. One of these is MSlib, a shared constitutive material model library. Another is the Material Strength Database (MSD), which allows users to compare parameter fits for specific constitutive models to available experimental data. Together with Matprop, these tools create a suite of capabilities that provide state-of-the-art models and parameters for those models to integrated simulation codes. This document is broken into several appendices. Appendix A contains a code example to retrieve several material coefficients. Appendix B contains the API for the Matprop data access library. Appendix C contains a list of the material names and model types currently available in the Matprop database. Appendix D contains a list of the parameter names for the currently recognized model types. Appendix E contains a full xml description of the material Tantalum.« less

Combined Edition of Family Planning Library Manual and Family Planning Classification.

ERIC Educational Resources Information Center

Planned Parenthood--World Population, New York, NY. Katherine Dexter McCormick Library.

This edition combines two previous publications of the Katharine Dexter McCormick Library into one volume: the Family Planning Library Manual, a guide for starting a family planning and population library or information center, and the Family Planning Classification, a coding system for organizing book and non-book materials so that they can be…

Panel Discussion on Libraries and Best Practices in Fair Use

ERIC Educational Resources Information Center

Rathemacher, Andree J.

2012-01-01

This report covers a panel discussion on the Code of Best Practices in Fair Use for Academic and Research Libraries, published in January 2012 by the Association of Research Libraries (ARL). The panel was held at the Massachusetts Institute of Technology (MIT) on March 23, 2012, and was hosted by the MIT Libraries. Panelists were Patricia…

Preparation of next-generation sequencing libraries using Nextera™ technology: simultaneous DNA fragmentation and adaptor tagging by in vitro transposition.

PubMed

Caruccio, Nicholas

2011-01-01

DNA library preparation is a common entry point and bottleneck for next-generation sequencing. Current methods generally consist of distinct steps that often involve significant sample loss and hands-on time: DNA fragmentation, end-polishing, and adaptor-ligation. In vitro transposition with Nextera™ Transposomes simultaneously fragments and covalently tags the target DNA, thereby combining these three distinct steps into a single reaction. Platform-specific sequencing adaptors can be added, and the sample can be enriched and bar-coded using limited-cycle PCR to prepare di-tagged DNA fragment libraries. Nextera technology offers a streamlined, efficient, and high-throughput method for generating bar-coded libraries compatible with multiple next-generation sequencing platforms.

Toward an architecture of attachment disorganization: John Bowlby’s published and unpublished reflections

PubMed Central

Solomon, Judith; Duschinsky, Robbie; Bakkum, Lianne; Schuengel, Carlo

2017-01-01

This article examines the construct of disorganized attachment originally proposed by Main and Solomon, developing some new conjectures based on inspiration from a largely unknown source: John Bowlby’s unpublished texts, housed at the Wellcome Trust Library Archive in London (with permission from the Bowlby family). We explore Bowlby’s discussions of disorganized attachment, which he understood from the perspective of ethological theories of conflict behavior. Bowlby’s reflections regarding differences among the behaviors used to code disorganized attachment will be used to explore distinctions that may underlie the structure of the current coding system. The article closes with an emphasis on the importance Bowlby placed on Popper’s distinction between the context of discovery and the context of justification in developmental science. PMID:28791871

Seismic Analysis Code (SAC): Development, porting, and maintenance within a legacy code base

NASA Astrophysics Data System (ADS)

Savage, B.; Snoke, J. A.

2017-12-01

The Seismic Analysis Code (SAC) is the result of toil of many developers over almost a 40-year history. Initially a Fortran-based code, it has undergone major transitions in underlying bit size from 16 to 32, in the 1980s, and 32 to 64 in 2009; as well as a change in language from Fortran to C in the late 1990s. Maintenance of SAC, the program and its associated libraries, have tracked changes in hardware and operating systems including the advent of Linux in the early 1990, the emergence and demise of Sun/Solaris, variants of OSX processors (PowerPC and x86), and Windows (Cygwin). Traces of these systems are still visible in source code and associated comments. A major concern while improving and maintaining a routinely used, legacy code is a fear of introducing bugs or inadvertently removing favorite features of long-time users. Prior to 2004, SAC was maintained and distributed by LLNL (Lawrence Livermore National Lab). In that year, the license was transferred from LLNL to IRIS (Incorporated Research Institutions for Seismology), but the license is not open source. However, there have been thousands of downloads a year of the package, either source code or binaries for specific system. Starting in 2004, the co-authors have maintained the SAC package for IRIS. In our updates, we fixed bugs, incorporated newly introduced seismic analysis procedures (such as EVALRESP), added new, accessible features (plotting and parsing), and improved the documentation (now in HTML and PDF formats). Moreover, we have added modern software engineering practices to the development of SAC including use of recent source control systems, high-level tests, and scripted, virtualized environments for rapid testing and building. Finally, a "sac-help" listserv (administered by IRIS) was setup for SAC-related issues and is the primary avenue for users seeking advice and reporting bugs. Attempts are always made to respond to issues and bugs in a timely fashion. For the past thirty-plus years, SAC files contained a fixed-length header. Time and distance-related values are stored in single precision, which has become a problem with the increase in desired precision for data compared to thirty years ago. A future goal is to address this precision problem, but in a backward compatible manner. We would also like to transition SAC to a more open source license.

GRASP/Ada: Graphical Representations of Algorithms, Structures, and Processes for Ada. The development of a program analysis environment for Ada: Reverse engineering tools for Ada, task 2, phase 3

NASA Technical Reports Server (NTRS)

Cross, James H., II

1991-01-01

The main objective is the investigation, formulation, and generation of graphical representations of algorithms, structures, and processes for Ada (GRASP/Ada). The presented task, in which various graphical representations that can be extracted or generated from source code are described and categorized, is focused on reverse engineering. The following subject areas are covered: the system model; control structure diagram generator; object oriented design diagram generator; user interface; and the GRASP library.

QuantumOptics.jl: A Julia framework for simulating open quantum systems

NASA Astrophysics Data System (ADS)

Krämer, Sebastian; Plankensteiner, David; Ostermann, Laurin; Ritsch, Helmut

2018-06-01

We present an open source computational framework geared towards the efficient numerical investigation of open quantum systems written in the Julia programming language. Built exclusively in Julia and based on standard quantum optics notation, the toolbox offers speed comparable to low-level statically typed languages, without compromising on the accessibility and code readability found in dynamic languages. After introducing the framework, we highlight its features and showcase implementations of generic quantum models. Finally, we compare its usability and performance to two well-established and widely used numerical quantum libraries.

Public domain optical character recognition

NASA Astrophysics Data System (ADS)

Garris, Michael D.; Blue, James L.; Candela, Gerald T.; Dimmick, Darrin L.; Geist, Jon C.; Grother, Patrick J.; Janet, Stanley A.; Wilson, Charles L.

1995-03-01

A public domain document processing system has been developed by the National Institute of Standards and Technology (NIST). The system is a standard reference form-based handprint recognition system for evaluating optical character recognition (OCR), and it is intended to provide a baseline of performance on an open application. The system's source code, training data, performance assessment tools, and type of forms processed are all publicly available. The system recognizes the handprint entered on handwriting sample forms like the ones distributed with NIST Special Database 1. From these forms, the system reads hand-printed numeric fields, upper and lowercase alphabetic fields, and unconstrained text paragraphs comprised of words from a limited-size dictionary. The modular design of the system makes it useful for component evaluation and comparison, training and testing set validation, and multiple system voting schemes. The system contains a number of significant contributions to OCR technology, including an optimized probabilistic neural network (PNN) classifier that operates a factor of 20 times faster than traditional software implementations of the algorithm. The source code for the recognition system is written in C and is organized into 11 libraries. In all, there are approximately 19,000 lines of code supporting more than 550 subroutines. Source code is provided for form registration, form removal, field isolation, field segmentation, character normalization, feature extraction, character classification, and dictionary-based postprocessing. The recognition system has been successfully compiled and tested on a host of UNIX workstations. This paper gives an overview of the recognition system's software architecture, including descriptions of the various system components along with timing and accuracy statistics.

The Future of ECHO: Evaluating Open Source Possibilities

NASA Astrophysics Data System (ADS)

Pilone, D.; Gilman, J.; Baynes, K.; Mitchell, A. E.

2012-12-01

NASA's Earth Observing System ClearingHOuse (ECHO) is a format agnostic metadata repository supporting over 3000 collections and 100M science granules. ECHO exposes FTP and RESTful Data Ingest APIs in addition to both SOAP and RESTful search and order capabilities. Built on top of ECHO is a human facing search and order web application named Reverb. ECHO processes hundreds of orders, tens of thousands of searches, and 1-2M ingest actions each week. As ECHO's holdings, metadata format support, and visibility have increased, the ECHO team has received requests by non-NASA entities for copies of ECHO that can be run locally against their data holdings. ESDIS and the ECHO Team have begun investigations into various deployment and Open Sourcing models that can balance the real constraints faced by the ECHO project with the benefits of providing ECHO capabilities to a broader set of users and providers. This talk will discuss several release and Open Source models being investigated by the ECHO team along with the impacts those models are expected to have on the project. We discuss: - Addressing complex deployment or setup issues for potential users - Models of vetting code contributions - Balancing external (public) user requests versus our primary partners - Preparing project code for public release, including navigating licensing issues related to leveraged libraries - Dealing with non-free project dependencies such as commercial databases - Dealing with sensitive aspects of project code such as database passwords, authentication approaches, security through obscurity, etc. - Ongoing support for the released code including increased testing demands, bug fixes, security fixes, and new features.

Development of a New 47-Group Library for the CASL Neutronics Simulators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Kang Seog; Williams, Mark L; Wiarda, Dorothea

The CASL core simulator MPACT is under development for the neutronics and thermal-hydraulics coupled simulation for the pressurized light water reactors. The key characteristics of the MPACT code include a subgroup method for resonance self-shielding, and a whole core solver with a 1D/2D synthesis method. The ORNL AMPX/SCALE code packages have been significantly improved to support various intermediate resonance self-shielding approximations such as the subgroup and embedded self-shielding methods. New 47-group AMPX and MPACT libraries based on ENDF/B-VII.0 have been generated for the CASL core simulator MPACT of which group structure comes from the HELIOS library. The new 47-group MPACTmore » library includes all nuclear data required for static and transient core simulations. This study discusses a detailed procedure to generate the 47-group AMPX and MPACT libraries and benchmark results for the VERA progression problems.« less

Development of ORIGEN Libraries for Mixed Oxide (MOX) Fuel Assembly Designs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mertyurek, Ugur; Gauld, Ian C.

In this research, ORIGEN cross section libraries for reactor-grade mixed oxide (MOX) fuel assembly designs have been developed to provide fast and accurate depletion calculations to predict nuclide inventories, radiation sources and thermal decay heat information needed in safety evaluations and safeguards verification measurements of spent nuclear fuel. These ORIGEN libraries are generated using two-dimensional lattice physics assembly models that include enrichment zoning and cross section data based on ENDF/B-VII.0 evaluations. Using the SCALE depletion sequence, burnup-dependent cross sections are created for selected commercial reactor assembly designs and a representative range of reactor operating conditions, fuel enrichments, and fuel burnup.more » The burnup dependent cross sections are then interpolated to provide problem-dependent cross sections for ORIGEN, avoiding the need for time-consuming lattice physics calculations. The ORIGEN libraries for MOX assembly designs are validated against destructive radiochemical assay measurements of MOX fuel from the MALIBU international experimental program. This program included measurements of MOX fuel from a 15 × 15 pressurized water reactor assembly and a 9 × 9 boiling water reactor assembly. The ORIGEN MOX libraries are also compared against detailed assembly calculations from the Phase IV-B numerical MOX fuel burnup credit benchmark coordinated by the Nuclear Energy Agency within the Organization for Economic Cooperation and Development. Finally, the nuclide compositions calculated by ORIGEN using the MOX libraries are shown to be in good agreement with other physics codes and with experimental data.« less

Development of ORIGEN Libraries for Mixed Oxide (MOX) Fuel Assembly Designs

DOE PAGES

Mertyurek, Ugur; Gauld, Ian C.

2015-12-24

In this research, ORIGEN cross section libraries for reactor-grade mixed oxide (MOX) fuel assembly designs have been developed to provide fast and accurate depletion calculations to predict nuclide inventories, radiation sources and thermal decay heat information needed in safety evaluations and safeguards verification measurements of spent nuclear fuel. These ORIGEN libraries are generated using two-dimensional lattice physics assembly models that include enrichment zoning and cross section data based on ENDF/B-VII.0 evaluations. Using the SCALE depletion sequence, burnup-dependent cross sections are created for selected commercial reactor assembly designs and a representative range of reactor operating conditions, fuel enrichments, and fuel burnup.more » The burnup dependent cross sections are then interpolated to provide problem-dependent cross sections for ORIGEN, avoiding the need for time-consuming lattice physics calculations. The ORIGEN libraries for MOX assembly designs are validated against destructive radiochemical assay measurements of MOX fuel from the MALIBU international experimental program. This program included measurements of MOX fuel from a 15 × 15 pressurized water reactor assembly and a 9 × 9 boiling water reactor assembly. The ORIGEN MOX libraries are also compared against detailed assembly calculations from the Phase IV-B numerical MOX fuel burnup credit benchmark coordinated by the Nuclear Energy Agency within the Organization for Economic Cooperation and Development. Finally, the nuclide compositions calculated by ORIGEN using the MOX libraries are shown to be in good agreement with other physics codes and with experimental data.« less

Using Spherical-Harmonics Expansions for Optics Surface Reconstruction from Gradients.

PubMed

Solano-Altamirano, Juan Manuel; Vázquez-Otero, Alejandro; Khikhlukha, Danila; Dormido, Raquel; Duro, Natividad

2017-11-30

In this paper, we propose a new algorithm to reconstruct optics surfaces (aka wavefronts) from gradients, defined on a circular domain, by means of the Spherical Harmonics. The experimental results indicate that this algorithm renders the same accuracy, compared to the reconstruction based on classical Zernike polynomials, using a smaller number of polynomial terms, which potentially speeds up the wavefront reconstruction. Additionally, we provide an open-source C++ library, released under the terms of the GNU General Public License version 2 (GPLv2), wherein several polynomial sets are coded. Therefore, this library constitutes a robust software alternative for wavefront reconstruction in a high energy laser field, optical surface reconstruction, and, more generally, in surface reconstruction from gradients. The library is a candidate for being integrated in control systems for optical devices, or similarly to be used in ad hoc simulations. Moreover, it has been developed with flexibility in mind, and, as such, the implementation includes the following features: (i) a mock-up generator of various incident wavefronts, intended to simulate the wavefronts commonly encountered in the field of high-energy lasers production; (ii) runtime selection of the library in charge of performing the algebraic computations; (iii) a profiling mechanism to measure and compare the performance of different steps of the algorithms and/or third-party linear algebra libraries. Finally, the library can be easily extended to include additional dependencies, such as porting the algebraic operations to specific architectures, in order to exploit hardware acceleration features.

Using Spherical-Harmonics Expansions for Optics Surface Reconstruction from Gradients

PubMed Central

Solano-Altamirano, Juan Manuel; Khikhlukha, Danila

2017-01-01

In this paper, we propose a new algorithm to reconstruct optics surfaces (aka wavefronts) from gradients, defined on a circular domain, by means of the Spherical Harmonics. The experimental results indicate that this algorithm renders the same accuracy, compared to the reconstruction based on classical Zernike polynomials, using a smaller number of polynomial terms, which potentially speeds up the wavefront reconstruction. Additionally, we provide an open-source C++ library, released under the terms of the GNU General Public License version 2 (GPLv2), wherein several polynomial sets are coded. Therefore, this library constitutes a robust software alternative for wavefront reconstruction in a high energy laser field, optical surface reconstruction, and, more generally, in surface reconstruction from gradients. The library is a candidate for being integrated in control systems for optical devices, or similarly to be used in ad hoc simulations. Moreover, it has been developed with flexibility in mind, and, as such, the implementation includes the following features: (i) a mock-up generator of various incident wavefronts, intended to simulate the wavefronts commonly encountered in the field of high-energy lasers production; (ii) runtime selection of the library in charge of performing the algebraic computations; (iii) a profiling mechanism to measure and compare the performance of different steps of the algorithms and/or third-party linear algebra libraries. Finally, the library can be easily extended to include additional dependencies, such as porting the algebraic operations to specific architectures, in order to exploit hardware acceleration features. PMID:29189722

Gpufit: An open-source toolkit for GPU-accelerated curve fitting.

PubMed

Przybylski, Adrian; Thiel, Björn; Keller-Findeisen, Jan; Stock, Bernd; Bates, Mark

2017-11-16

We present a general purpose, open-source software library for estimation of non-linear parameters by the Levenberg-Marquardt algorithm. The software, Gpufit, runs on a Graphics Processing Unit (GPU) and executes computations in parallel, resulting in a significant gain in performance. We measured a speed increase of up to 42 times when comparing Gpufit with an identical CPU-based algorithm, with no loss of precision or accuracy. Gpufit is designed such that it is easily incorporated into existing applications or adapted for new ones. Multiple software interfaces, including to C, Python, and Matlab, ensure that Gpufit is accessible from most programming environments. The full source code is published as an open source software repository, making its function transparent to the user and facilitating future improvements and extensions. As a demonstration, we used Gpufit to accelerate an existing scientific image analysis package, yielding significantly improved processing times for super-resolution fluorescence microscopy datasets.

Sources for Selecting School Library Resource Materials.

ERIC Educational Resources Information Center

Friderichsen, Blanche

A Department of Education publication on an integrated program for Alberta school libraries, this document recommends the use of specific material selection sources designed to aid schools in developing their library collections. Materials are listed in the following sections: (1) Sources for Selecting School Library Resource Materials; (2)…

Monte Carlo simulation of energy-dispersive x-ray fluorescence and applications

NASA Astrophysics Data System (ADS)

Li, Fusheng

Four key components with regards to Monte Carlo Library Least Squares (MCLLS) have been developed by the author. These include: a comprehensive and accurate Monte Carlo simulation code - CEARXRF5 with Differential Operators (DO) and coincidence sampling, Detector Response Function (DRF), an integrated Monte Carlo - Library Least-Squares (MCLLS) Graphical User Interface (GUI) visualization System (MCLLSPro) and a new reproducible and flexible benchmark experiment setup. All these developments or upgrades enable the MCLLS approach to be a useful and powerful tool for a tremendous variety of elemental analysis applications. CEARXRF, a comprehensive and accurate Monte Carlo code for simulating the total and individual library spectral responses of all elements, has been recently upgraded to version 5 by the author. The new version has several key improvements: input file format fully compatible with MCNP5, a new efficient general geometry tracking code, versatile source definitions, various variance reduction techniques (e.g. weight window mesh and splitting, stratifying sampling, etc.), a new cross section data storage and accessing method which improves the simulation speed by a factor of four and new cross section data, upgraded differential operators (DO) calculation capability, and also an updated coincidence sampling scheme which including K-L and L-L coincidence X-Rays, while keeping all the capabilities of the previous version. The new Differential Operators method is powerful for measurement sensitivity study and system optimization. For our Monte Carlo EDXRF elemental analysis system, it becomes an important technique for quantifying the matrix effect in near real time when combined with the MCLLS approach. An integrated visualization GUI system has been developed by the author to perform elemental analysis using iterated Library Least-Squares method for various samples when an initial guess is provided. This software was built on the Borland C++ Builder platform and has a user-friendly interface to accomplish all qualitative and quantitative tasks easily. That is to say, the software enables users to run the forward Monte Carlo simulation (if necessary) or use previously calculated Monte Carlo library spectra to obtain the sample elemental composition estimation within a minute. The GUI software is easy to use with user-friendly features and has the capability to accomplish all related tasks in a visualization environment. It can be a powerful tool for EDXRF analysts. A reproducible experiment setup has been built and experiments have been performed to benchmark the system. Two types of Standard Reference Materials (SRM), stainless steel samples from National Institute of Standards and Technology (NIST) and aluminum alloy samples from Alcoa Inc., with certified elemental compositions, are tested with this reproducible prototype system using a 109Cd radioisotope source (20mCi) and a liquid nitrogen cooled Si(Li) detector. The results show excellent agreement between the calculated sample compositions and their reference values and the approach is very fast.

A new approach for developing adjoint models

NASA Astrophysics Data System (ADS)

Farrell, P. E.; Funke, S. W.

2011-12-01

Many data assimilation algorithms rely on the availability of gradients of misfit functionals, which can be efficiently computed with adjoint models. However, the development of an adjoint model for a complex geophysical code is generally very difficult. Algorithmic differentiation (AD, also called automatic differentiation) offers one strategy for simplifying this task: it takes the abstraction that a model is a sequence of primitive instructions, each of which may be differentiated in turn. While extremely successful, this low-level abstraction runs into time-consuming difficulties when applied to the whole codebase of a model, such as differentiating through linear solves, model I/O, calls to external libraries, language features that are unsupported by the AD tool, and the use of multiple programming languages. While these difficulties can be overcome, it requires a large amount of technical expertise and an intimate familiarity with both the AD tool and the model. An alternative to applying the AD tool to the whole codebase is to assemble the discrete adjoint equations and use these to compute the necessary gradients. With this approach, the AD tool must be applied to the nonlinear assembly operators, which are typically small, self-contained units of the codebase. The disadvantage of this approach is that the assembly of the discrete adjoint equations is still very difficult to perform correctly, especially for complex multiphysics models that perform temporal integration; as it stands, this approach is as difficult and time-consuming as applying AD to the whole model. In this work, we have developed a library which greatly simplifies and automates the alternate approach of assembling the discrete adjoint equations. We propose a complementary, higher-level abstraction to that of AD: that a model is a sequence of linear solves. The developer annotates model source code with library calls that build a 'tape' of the operators involved and their dependencies, and supplies callbacks to compute the action of these operators. The library, called libadjoint, is then capable of symbolically manipulating the forward annotation to automatically assemble the adjoint equations. Libadjoint is open source, and is explicitly designed to be bolted-on to an existing discrete model. It can be applied to any discretisation, steady or time-dependent problems, and both linear and nonlinear systems. Using libadjoint has several advantages. It requires the application of an AD tool only to small pieces of code, making the use of AD far more tractable. As libadjoint derives the adjoint equations, the expertise required to develop an adjoint model is greatly diminished. One major advantage of this approach is that the model developer is freed from implementing complex checkpointing strategies for the adjoint model: libadjoint has sufficient information about the forward model to re-play the entire forward solve when necessary, and thus the checkpointing algorithm can be implemented entirely within the library itself. Examples are shown using the Fluidity/ICOM framework, a complex ocean model under development at Imperial College London.

Emotional Intelligence in Library Disaster Response Assistance Teams: Which Competencies Emerged?

ERIC Educational Resources Information Center

Wilkinson, Frances C.

2015-01-01

This qualitative study examines the relationship between emotional intelligence competencies and the personal attributes of library disaster response assistance team (DRAT) members. Using appreciative inquiry protocol to conduct interviews at two academic libraries, the study presents findings from emergent thematic coding of interview…

Intellectual Freedom

ERIC Educational Resources Information Center

Knox, Emily

2011-01-01

Support for intellectual freedom, a concept codified in the American Library Association's Library Bill of Rights and Code of Ethics, is one of the core tenets of modern librarianship. According to the most recent interpretation of the Library Bill of Rights, academic librarians are encouraged to incorporate the principles of intellectual freedom…

The Four-Year Liberal Arts College Library: A Descriptive Profile.

ERIC Educational Resources Information Center

Buttlar, Lois; Garcha, Rajinder

1995-01-01

Presents a study of staffing, services, budgets, collections, and facilities of small academic libraries and offers a statistical and demographic profile of a four-year liberal arts college library. Results are presented in tables, and an appendix lists coding sheets used for the study. (JMV)

Fingerprinting Communication and Computation on HPC Machines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peisert, Sean

2010-06-02

How do we identify what is actually running on high-performance computing systems? Names of binaries, dynamic libraries loaded, or other elements in a submission to a batch queue can give clues, but binary names can be changed, and libraries provide limited insight and resolution on the code being run. In this paper, we present a method for"fingerprinting" code running on HPC machines using elements of communication and computation. We then discuss how that fingerprint can be used to determine if the code is consistent with certain other types of codes, what a user usually runs, or what the user requestedmore » an allocation to do. In some cases, our techniques enable us to fingerprint HPC codes using runtime MPI data with a high degree of accuracy.« less

An Open-source Community Web Site To Support Ground-Water Model Testing

NASA Astrophysics Data System (ADS)

Kraemer, S. R.; Bakker, M.; Craig, J. R.

2007-12-01

A community wiki wiki web site has been created as a resource to support ground-water model development and testing. The Groundwater Gourmet wiki is a repository for user supplied analytical and numerical recipes, howtos, and examples. Members are encouraged to submit analytical solutions, including source code and documentation. A diversity of code snippets are sought in a variety of languages, including Fortran, C, C++, Matlab, Python. In the spirit of a wiki, all contributions may be edited and altered by other users, and open source licensing is promoted. Community accepted contributions are graduated into the library of analytic solutions and organized into either a Strack (Groundwater Mechanics, 1989) or Bruggeman (Analytical Solutions of Geohydrological Problems, 1999) classification. The examples section of the wiki are meant to include laboratory experiments (e.g., Hele Shaw), classical benchmark problems (e.g., Henry Problem), and controlled field experiments (e.g., Borden landfill and Cape Cod tracer tests). Although this work was reviewed by EPA and approved for publication, it may not necessarily reflect official Agency policy. Mention of trade names or commercial products does not constitute endorsement or recommendation for use.

Highly Productive Application Development with ViennaCL for Accelerators

NASA Astrophysics Data System (ADS)

Rupp, K.; Weinbub, J.; Rudolf, F.

2012-12-01

The use of graphics processing units (GPUs) for the acceleration of general purpose computations has become very attractive over the last years, and accelerators based on many integrated CPU cores are about to hit the market. However, there are discussions about the benefit of GPU computing when comparing the reduction of execution times with the increased development effort [1]. To counter these concerns, our open-source linear algebra library ViennaCL [2,3] uses modern programming techniques such as generic programming in order to provide a convenient access layer for accelerator and GPU computing. Other GPU-accelerated libraries are primarily tuned for performance, but less tailored to productivity and portability: MAGMA [4] provides dense linear algebra operations via a LAPACK-comparable interface, but no dedicated matrix and vector types. Cusp [5] is closest in functionality to ViennaCL for sparse matrices, but is based on CUDA and thus restricted to devices from NVIDIA. However, no convenience layer for dense linear algebra is provided with Cusp. ViennaCL is written in C++ and uses OpenCL to access the resources of accelerators, GPUs and multi-core CPUs in a unified way. On the one hand, the library provides iterative solvers from the family of Krylov methods, including various preconditioners, for the solution of linear systems typically obtained from the discretization of partial differential equations. On the other hand, dense linear algebra operations are supported, including algorithms such as QR factorization and singular value decomposition. The user application interface of ViennaCL is compatible to uBLAS [6], which is part of the peer-reviewed Boost C++ libraries [7]. This allows to port existing applications based on uBLAS with a minimum of effort to ViennaCL. Conversely, the interface compatibility allows to use the iterative solvers from ViennaCL with uBLAS types directly, thus enabling code reuse beyond CPU-GPU boundaries. Out-of-the-box support for types from the Eigen library [8] and MTL 4 [9] are provided as well, enabling a seamless transition from single-core CPU to GPU and multi-core CPU computations. Case studies from the numerical solution of PDEs are given and isolated performance benchmarks are discussed. Also, pitfalls in scientific computing with GPUs and accelerators are addressed, allowing for a first evaluation of whether these novel devices can be mapped well to certain applications. References: [1] R. Bordawekar et al., Technical Report, IBM, 2010 [2] ViennaCL library. Online: http://viennacl.sourceforge.net/ [3] K. Rupp et al., GPUScA, 2010 [4] MAGMA library. Online: http://icl.cs.utk.edu/magma/ [5] Cusp library. Online: http://code.google.com/p/cusp-library/ [6] uBLAS library. Online: http://www.boost.org/libs/numeric/ublas/ [7] Boost C++ Libraries. Online: http://www.boost.org/ [8] Eigen library. Online: http://eigen.tuxfamily.org/ [9] MTL 4 Library. Online: http://www.mtl4.org/

Library/Information Science Education, Placement, and Salaries.

ERIC Educational Resources Information Center

Davis, Darlena; Gregory, Vicki L.; Wohlmuth, Sonia Ramirez

2001-01-01

Includes five articles: a guide to employment sources in the library and information professions, including the Internet, library joblines, specialized associations, state agencies, and overseas exchange programs; placements and salaries in 1999; accredited master's programs in library and information studies; library scholarship sources; and…

New approaches to antimicrobial discovery.

PubMed

Lewis, Kim

2017-06-15

The spread of resistant organisms is producing a human health crisis, as we are witnessing the emergence of pathogens resistant to all available antibiotics. An increase in chronic infections presents an additional challenge - these diseases are difficult to treat due to antibiotic-tolerant persister cells. Overmining of soil Actinomycetes ended the golden era of antibiotic discovery in the 60s, and efforts to replace this source by screening synthetic compound libraries was not successful. Bacteria have an efficient permeability barrier, preventing penetration of most synthetic compounds. Empirically establishing rules of penetration for antimicrobials will form the knowledge base to produce libraries tailored to antibiotic discovery, and will revive rational drug design. Two untapped sources of natural products hold the promise of reviving natural product discovery. Most bacterial species, over 99%, are uncultured, and methods to grow these organisms have been developed, and the first promising compounds are in development. Genome sequencing shows that known producers harbor many more operons coding for secondary metabolites than we can account for, providing an additional rich source of antibiotics. Revival of natural product discovery will require high-throughput identification of novel compounds within a large background of known substances. This could be achieved by rapid acquisition of transcription profiles from active extracts that will point to potentially novel compounds. Copyright © 2016 Elsevier Inc. All rights reserved.

Design Analysis of SNS Target StationBiological Shielding Monoligh with Proton Power Uprate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bekar, Kursat B.; Ibrahim, Ahmad M.

2017-05-01

This report documents the analysis of the dose rate in the experiment area outside the Spallation Neutron Source (SNS) target station shielding monolith with proton beam energy of 1.3 GeV. The analysis implemented a coupled three dimensional (3D)/two dimensional (2D) approach that used both the Monte Carlo N-Particle Extended (MCNPX) 3D Monte Carlo code and the Discrete Ordinates Transport (DORT) two dimensional deterministic code. The analysis with proton beam energy of 1.3 GeV showed that the dose rate in continuously occupied areas on the lateral surface outside the SNS target station shielding monolith is less than 0.25 mrem/h, which compliesmore » with the SNS facility design objective. However, the methods and codes used in this analysis are out of date and unsupported, and the 2D approximation of the target shielding monolith does not accurately represent the geometry. We recommend that this analysis is updated with modern codes and libraries such as ADVANTG or SHIFT. These codes have demonstrated very high efficiency in performing full 3D radiation shielding analyses of similar and even more difficult problems.« less

StagBL : A Scalable, Portable, High-Performance Discretization and Solver Layer for Geodynamic Simulation

NASA Astrophysics Data System (ADS)

Sanan, P.; Tackley, P. J.; Gerya, T.; Kaus, B. J. P.; May, D.

2017-12-01

StagBL is an open-source parallel solver and discretization library for geodynamic simulation,encapsulating and optimizing operations essential to staggered-grid finite volume Stokes flow solvers.It provides a parallel staggered-grid abstraction with a high-level interface in C and Fortran.On top of this abstraction, tools are available to define boundary conditions and interact with particle systems.Tools and examples to efficiently solve Stokes systems defined on the grid are provided in small (direct solver), medium (simple preconditioners), and large (block factorization and multigrid) model regimes.By working directly with leading application codes (StagYY, I3ELVIS, and LaMEM) and providing an API and examples to integrate with others, StagBL aims to become a community tool supplying scalable, portable, reproducible performance toward novel science in regional- and planet-scale geodynamics and planetary science.By implementing kernels used by many research groups beneath a uniform abstraction layer, the library will enable optimization for modern hardware, thus reducing community barriers to large- or extreme-scale parallel simulation on modern architectures. In particular, the library will include CPU-, Manycore-, and GPU-optimized variants of matrix-free operators and multigrid components.The common layer provides a framework upon which to introduce innovative new tools.StagBL will leverage p4est to provide distributed adaptive meshes, and incorporate a multigrid convergence analysis tool.These options, in addition to a wealth of solver options provided by an interface to PETSc, will make the most modern solution techniques available from a common interface. StagBL in turn provides a PETSc interface, DMStag, to its central staggered grid abstraction.We present public version 0.5 of StagBL, including preliminary integration with application codes and demonstrations with its own demonstration application, StagBLDemo. Central to StagBL is the notion of an uninterrupted pipeline from toy/teaching codes to high-performance, extreme-scale solves. StagBLDemo replicates the functionality of an advanced MATLAB-style regional geodynamics code, thus providing users with a concrete procedure to exceed the performance and scalability limitations of smaller-scale tools.

NASA Electronic Library System (NELS) optimization

NASA Technical Reports Server (NTRS)

Pribyl, William L.

1993-01-01

This is a compilation of NELS (NASA Electronic Library System) Optimization progress/problem, interim, and final reports for all phases. The NELS database was examined, particularly in the memory, disk contention, and CPU, to discover bottlenecks. Methods to increase the speed of NELS code were investigated. The tasks included restructuring the existing code to interact with others more effectively. An error reporting code to help detect and remove bugs in the NELS was added. Report writing tools were recommended to integrate with the ASV3 system. The Oracle database management system and tools were to be installed on a Sun workstation, intended for demonstration purposes.

Prediction of the Reactor Antineutrino Flux for the Double Chooz Experiment

NASA Astrophysics Data System (ADS)

Jones, Chirstopher LaDon

This thesis benchmarks the deterministic lattice code, DRAGON, against data, and then applies this code to make a prediction for the antineutrino flux from the Chooz Bl and B2 reactors. Data from the destructive assay of rods from the Takahama-3 reactor and from the SONGS antineutrino detector are used for comparisons. The resulting prediction from the tuned DRAGON code is then compared to the first antineutrino event spectra from Double Chooz. Use of this simulation in nuclear nonproliferation studies is discussed. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs@mit.edu)

The Design of the CCCII and Its Application Considerations in Library Automation.

ERIC Educational Resources Information Center

Huang, Jack Kai-tung; And Others

This paper presents the major characteristics of the Chinese Character Code for Information Interchange (CCCII) and indicates its intended application for the interchange of Chinese information among computer systems and communication facilities, especially in library networks. It is considered sufficient for present day library applications,…

Open Source Library Management Systems: A Multidimensional Evaluation

ERIC Educational Resources Information Center

Balnaves, Edmund

2008-01-01

Open source library management systems have improved steadily in the last five years. They now present a credible option for small to medium libraries and library networks. An approach to their evaluation is proposed that takes account of three additional dimensions that only open source can offer: the developer and support community, the source…

Pyteomics--a Python framework for exploratory data analysis and rapid software prototyping in proteomics.

PubMed

Goloborodko, Anton A; Levitsky, Lev I; Ivanov, Mark V; Gorshkov, Mikhail V

2013-02-01

Pyteomics is a cross-platform, open-source Python library providing a rich set of tools for MS-based proteomics. It provides modules for reading LC-MS/MS data, search engine output, protein sequence databases, theoretical prediction of retention times, electrochemical properties of polypeptides, mass and m/z calculations, and sequence parsing. Pyteomics is available under Apache license; release versions are available at the Python Package Index http://pypi.python.org/pyteomics, the source code repository at http://hg.theorchromo.ru/pyteomics, documentation at http://packages.python.org/pyteomics. Pyteomics.biolccc documentation is available at http://packages.python.org/pyteomics.biolccc/. Questions on installation and usage can be addressed to pyteomics mailing list: pyteomics@googlegroups.com.

SPOCS: software for predicting and visualizing orthology/paralogy relationships among genomes.

PubMed

Curtis, Darren S; Phillips, Aaron R; Callister, Stephen J; Conlan, Sean; McCue, Lee Ann

2013-10-15

At the rate that prokaryotic genomes can now be generated, comparative genomics studies require a flexible method for quickly and accurately predicting orthologs among the rapidly changing set of genomes available. SPOCS implements a graph-based ortholog prediction method to generate a simple tab-delimited table of orthologs and in addition, html files that provide a visualization of the predicted ortholog/paralog relationships to which gene/protein expression metadata may be overlaid. A SPOCS web application is freely available at http://cbb.pnnl.gov/portal/tools/spocs.html. Source code for Linux systems is also freely available under an open source license at http://cbb.pnnl.gov/portal/software/spocs.html; the Boost C++ libraries and BLAST are required.

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

DOE PAGES

Riccardi, Demian M.; Parks, Jerry M.; Johs, Alexander; ...

2015-03-20

HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. We tested the core; it is well-documented and easy to install across computational platforms. Our goal for the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, anmore » abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.« less

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.

PubMed

Riccardi, Demian; Parks, Jerry M; Johs, Alexander; Smith, Jeremy C

2015-04-27

HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. The core is well-tested, well-documented, and easy to install across computational platforms. The goal of the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.

MapReduce implementation of a hybrid spectral library-database search method for large-scale peptide identification.

PubMed

Kalyanaraman, Ananth; Cannon, William R; Latt, Benjamin; Baxter, Douglas J

2011-11-01

A MapReduce-based implementation called MR-MSPolygraph for parallelizing peptide identification from mass spectrometry data is presented. The underlying serial method, MSPolygraph, uses a novel hybrid approach to match an experimental spectrum against a combination of a protein sequence database and a spectral library. Our MapReduce implementation can run on any Hadoop cluster environment. Experimental results demonstrate that, relative to the serial version, MR-MSPolygraph reduces the time to solution from weeks to hours, for processing tens of thousands of experimental spectra. Speedup and other related performance studies are also reported on a 400-core Hadoop cluster using spectral datasets from environmental microbial communities as inputs. The source code along with user documentation are available on http://compbio.eecs.wsu.edu/MR-MSPolygraph. ananth@eecs.wsu.edu; william.cannon@pnnl.gov. Supplementary data are available at Bioinformatics online.

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riccardi, Demian M.; Parks, Jerry M.; Johs, Alexander

HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. We tested the core; it is well-documented and easy to install across computational platforms. Our goal for the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, anmore » abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.« less

Fusion neutron source blanket: requirements for calculation accuracy and benchmark experiment precision

NASA Astrophysics Data System (ADS)

Zhirkin, A. V.; Alekseev, P. N.; Batyaev, V. F.; Gurevich, M. I.; Dudnikov, A. A.; Kuteev, B. V.; Pavlov, K. V.; Titarenko, Yu. E.; Titarenko, A. Yu.

2017-06-01

In this report the calculation accuracy requirements of the main parameters of the fusion neutron source, and the thermonuclear blankets with a DT fusion power of more than 10 MW, are formulated. To conduct the benchmark experiments the technical documentation and calculation models were developed for two blanket micro-models: the molten salt and the heavy water solid-state blankets. The calculations of the neutron spectra, and 37 dosimetric reaction rates that are widely used for the registration of thermal, resonance and threshold (0.25-13.45 MeV) neutrons, were performed for each blanket micro-model. The MCNP code and the neutron data library ENDF/B-VII were used for the calculations. All the calculations were performed for two kinds of neutron source: source I is the fusion source, source II is the source of neutrons generated by the 7Li target irradiated by protons with energy 24.6 MeV. The spectral indexes ratios were calculated to describe the spectrum variations from different neutron sources. The obtained results demonstrate the advantage of using the fusion neutron source in future experiments.

The Julia programming language: the future of scientific computing

NASA Astrophysics Data System (ADS)

Gibson, John

2017-11-01

Julia is an innovative new open-source programming language for high-level, high-performance numerical computing. Julia combines the general-purpose breadth and extensibility of Python, the ease-of-use and numeric focus of Matlab, the speed of C and Fortran, and the metaprogramming power of Lisp. Julia uses type inference and just-in-time compilation to compile high-level user code to machine code on the fly. A rich set of numeric types and extensive numerical libraries are built-in. As a result, Julia is competitive with Matlab for interactive graphical exploration and with C and Fortran for high-performance computing. This talk interactively demonstrates Julia's numerical features and benchmarks Julia against C, C++, Fortran, Matlab, and Python on a spectral time-stepping algorithm for a 1d nonlinear partial differential equation. The Julia code is nearly as compact as Matlab and nearly as fast as Fortran. This material is based upon work supported by the National Science Foundation under Grant No. 1554149.

PyPedia: using the wiki paradigm as crowd sourcing environment for bioinformatics protocols.

PubMed

Kanterakis, Alexandros; Kuiper, Joël; Potamias, George; Swertz, Morris A

2015-01-01

Today researchers can choose from many bioinformatics protocols for all types of life sciences research, computational environments and coding languages. Although the majority of these are open source, few of them possess all virtues to maximize reuse and promote reproducible science. Wikipedia has proven a great tool to disseminate information and enhance collaboration between users with varying expertise and background to author qualitative content via crowdsourcing. However, it remains an open question whether the wiki paradigm can be applied to bioinformatics protocols. We piloted PyPedia, a wiki where each article is both implementation and documentation of a bioinformatics computational protocol in the python language. Hyperlinks within the wiki can be used to compose complex workflows and induce reuse. A RESTful API enables code execution outside the wiki. Initial content of PyPedia contains articles for population statistics, bioinformatics format conversions and genotype imputation. Use of the easy to learn wiki syntax effectively lowers the barriers to bring expert programmers and less computer savvy researchers on the same page. PyPedia demonstrates how wiki can provide a collaborative development, sharing and even execution environment for biologists and bioinformaticians that complement existing resources, useful for local and multi-center research teams. PyPedia is available online at: http://www.pypedia.com. The source code and installation instructions are available at: https://github.com/kantale/PyPedia_server. The PyPedia python library is available at: https://github.com/kantale/pypedia. PyPedia is open-source, available under the BSD 2-Clause License.

The Automated Instrumentation and Monitoring System (AIMS) reference manual

NASA Technical Reports Server (NTRS)

Yan, Jerry; Hontalas, Philip; Listgarten, Sherry

1993-01-01

Whether a researcher is designing the 'next parallel programming paradigm,' another 'scalable multiprocessor' or investigating resource allocation algorithms for multiprocessors, a facility that enables parallel program execution to be captured and displayed is invaluable. Careful analysis of execution traces can help computer designers and software architects to uncover system behavior and to take advantage of specific application characteristics and hardware features. A software tool kit that facilitates performance evaluation of parallel applications on multiprocessors is described. The Automated Instrumentation and Monitoring System (AIMS) has four major software components: a source code instrumentor which automatically inserts active event recorders into the program's source code before compilation; a run time performance-monitoring library, which collects performance data; a trace file animation and analysis tool kit which reconstructs program execution from the trace file; and a trace post-processor which compensate for data collection overhead. Besides being used as prototype for developing new techniques for instrumenting, monitoring, and visualizing parallel program execution, AIMS is also being incorporated into the run-time environments of various hardware test beds to evaluate their impact on user productivity. Currently, AIMS instrumentors accept FORTRAN and C parallel programs written for Intel's NX operating system on the iPSC family of multi computers. A run-time performance-monitoring library for the iPSC/860 is included in this release. We plan to release monitors for other platforms (such as PVM and TMC's CM-5) in the near future. Performance data collected can be graphically displayed on workstations (e.g. Sun Sparc and SGI) supporting X-Windows (in particular, Xl IR5, Motif 1.1.3).

What to do with a Dead Research Code

NASA Astrophysics Data System (ADS)

Nemiroff, Robert J.

2016-01-01

The project has ended -- should all of the computer codes that enabled the project be deleted? No. Like research papers, research codes typically carry valuable information past project end dates. Several possible end states to the life of research codes are reviewed. Historically, codes are typically left dormant on an increasingly obscure local disk directory until forgotten. These codes will likely become any or all of: lost, impossible to compile and run, difficult to decipher, and likely deleted when the code's proprietor moves on or dies. It is argued here, though, that it would be better for both code authors and astronomy generally if project codes were archived after use in some way. Archiving is advantageous for code authors because archived codes might increase the author's ADS citable publications, while astronomy as a science gains transparency and reproducibility. Paper-specific codes should be included in the publication of the journal papers they support, just like figures and tables. General codes that support multiple papers, possibly written by multiple authors, including their supporting websites, should be registered with a code registry such as the Astrophysics Source Code Library (ASCL). Codes developed on GitHub can be archived with a third party service such as, currently, BackHub. An important code version might be uploaded to a web archiving service like, currently, Zenodo or Figshare, so that this version receives a Digital Object Identifier (DOI), enabling it to found at a stable address into the future. Similar archiving services that are not DOI-dependent include perma.cc and the Internet Archive Wayback Machine at archive.org. Perhaps most simply, copies of important codes with lasting value might be kept on a cloud service like, for example, Google Drive, while activating Google's Inactive Account Manager.

Naval Observatory Vector Astrometry Software (NOVAS) Version 3.1:Fortran, C, and Python Editions

NASA Astrophysics Data System (ADS)

Kaplan, G. H.; Bangert, J. A.; Barron, E. G.; Bartlett, J. L.; Puatua, W.; Harris, W.; Barrett, P.

2012-08-01

The Naval Observatory Vector Astrometry Software (NOVAS) is a source - code library that provides common astrometric quantities and transformations to high precision. The library can supply, in one or two subroutine or function calls, the instantaneous celestial position of any star or planet in a variety of coordinate systems. NOVAS also provides access to all of the building blocks that go into such computations. NOVAS is used for a wide variety of applications, including the U.S. portions of The Astronomical Almanac and a number of telescope control systems. NOVAS uses IAU recommended models for Earth orientation, including the IAU 2006 precession theory, the IAU 2000A and 2000B nutation series, and diurnal rotation based on the celestial and terrestrial intermediate origins. Equinox - based quantities, such as sidereal time, are also supported. NOVAS Earth orientation calculations match those from SOFA at the sub - microarcsecond level for comparable transformations. NOVAS algorithms for aberration an d gravitational light deflection are equivalent, at the microarcsecond level, to those inherent in the current consensus VLBI delay algorithm. NOVAS can be easily connected to the JPL planetary/lunar ephemerides (e.g., DE405), and connections to IMCCE and IAA planetary ephemerides are planned. NOVAS Version 3.1 introduces a Python edition alongside the Fortran and C editions. The Python edition uses the computational code from the C edition and currently mimics the function calls of the C edition. Future versions will expand the functionality of the Python edition to exploit the object - oriented features of Python. In the Version 3.1 C edition, the ephemeris - access functions have been revised for use on 64 - bit systems and for improved performance in general. NOVAS source code, auxiliary files, and documentation are available from the USNO website (http://aa.usno.navy.mil/software/novas/novas_info.php).

A practical approach to portability and performance problems on massively parallel supercomputers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beazley, D.M.; Lomdahl, P.S.

1994-12-08

We present an overview of the tactics we have used to achieve a high-level of performance while improving portability for a large-scale molecular dynamics code SPaSM. SPaSM was originally implemented in ANSI C with message passing for the Connection Machine 5 (CM-5). In 1993, SPaSM was selected as one of the winners in the IEEE Gordon Bell Prize competition for sustaining 50 Gflops on the 1024 node CM-5 at Los Alamos National Laboratory. Achieving this performance on the CM-5 required rewriting critical sections of code in CDPEAC assembler language. In addition, the code made extensive use of CM-5 parallel I/Omore » and the CMMD message passing library. Given this highly specialized implementation, we describe how we have ported the code to the Cray T3D and high performance workstations. In addition we will describe how it has been possible to do this using a single version of source code that runs on all three platforms without sacrificing any performance. Sound too good to be true? We hope to demonstrate that one can realize both code performance and portability without relying on the latest and greatest prepackaged tool or parallelizing compiler.« less

XMDS2: Fast, scalable simulation of coupled stochastic partial differential equations

NASA Astrophysics Data System (ADS)

Dennis, Graham R.; Hope, Joseph J.; Johnsson, Mattias T.

2013-01-01

XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The equations are described in a high-level XML-based script, and the package generates low-level optionally parallelised C++ code for the efficient solution of those equations. It combines the advantages of high-level simulations, namely fast and low-error development, with the speed, portability and scalability of hand-written code. XMDS2 is a complete redesign of the XMDS package, and features support for a much wider problem space while also producing faster code. Program summaryProgram title: XMDS2 Catalogue identifier: AENK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 2 No. of lines in distributed program, including test data, etc.: 872490 No. of bytes in distributed program, including test data, etc.: 45522370 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer with a Unix-like system, a C++ compiler and Python. Operating system: Any Unix-like system; developed under Mac OS X and GNU/Linux. RAM: Problem dependent (roughly 50 bytes per grid point) Classification: 4.3, 6.5. External routines: The external libraries required are problem-dependent. Uses FFTW3 Fourier transforms (used only for FFT-based spectral methods), dSFMT random number generation (used only for stochastic problems), MPI message-passing interface (used only for distributed problems), HDF5, GNU Scientific Library (used only for Bessel-based spectral methods) and a BLAS implementation (used only for non-FFT-based spectral methods). Nature of problem: General coupled initial-value stochastic partial differential equations. Solution method: Spectral method with method-of-lines integration Running time: Determined by the size of the problem

\\Space: A new code to estimate \\temp, \\logg, and elemental abundances

NASA Astrophysics Data System (ADS)

Boeche, C.

2016-09-01

\\Space is a FORTRAN95 code that derives stellar parameters and elemental abundances from stellar spectra. To derive these parameters, \\Space does not measure equivalent widths of lines nor it uses templates of synthetic spectra, but it employs a new method based on a library of General Curve-Of-Growths. To date \\Space works on the wavelength range 5212-6860 Å and 8400-8921 Å, and at the spectral resolution R=2000-20000. Extensions of these limits are possible. \\Space is a highly automated code suitable for application to large spectroscopic surveys. A web front end to this service is publicly available at http://dc.g-vo.org/SP_ACE together with the library and the binary code.

A new free and open source tool for space plasma modeling.

NASA Astrophysics Data System (ADS)

Honkonen, I. J.

2014-12-01

I will present a new distributed memory parallel, free and open source computational model for studying space plasma. The model is written in C++ with emphasis on good software development practices and code readability without sacrificing serial or parallel performance. As such the model could be especially useful for education, for learning both (magneto)hydrodynamics (MHD) and computational model development. By using latest features of the C++ standard (2011) it has been possible to develop a very modular program which improves not only the readability of code but also the testability of the model and decreases the effort required to make changes to various parts of the program. Major parts of the model, functionality not directly related to (M)HD, have been outsourced to other freely available libraries which has reduced the development time of the model significantly. I will present an overview of the code architecture as well as details of different parts of the model and will show examples of using the model including preparing input files and plotting results. A multitude of 1-, 2- and 3-dimensional test cases are included in the software distribution and the results of, for example, Kelvin-Helmholtz, bow shock, blast wave and reconnection tests, will be presented.

Genome-scale deletion screening of human long non-coding RNAs using a paired-guide RNA CRISPR library

PubMed Central

Zhu, Shiyou; Li, Wei; Liu, Jingze; Chen, Chen-Hao; Liao, Qi; Xu, Ping; Xu, Han; Xiao, Tengfei; Cao, Zhongzheng; Peng, Jingyu; Yuan, Pengfei; Brown, Myles; Liu, Xiaole Shirley; Wei, Wensheng

2017-01-01

CRISPR/Cas9 screens have been widely adopted to analyse coding gene functions, but high throughput screening of non-coding elements using this method is more challenging, because indels caused by a single cut in non-coding regions are unlikely to produce a functional knockout. A high-throughput method to produce deletions of non-coding DNA is needed. Herein, we report a high throughput genomic deletion strategy to screen for functional long non-coding RNAs (lncRNAs) that is based on a lentiviral paired-guide RNA (pgRNA) library. Applying our screening method, we identified 51 lncRNAs that can positively or negatively regulate human cancer cell growth. We individually validated 9 lncRNAs using CRISPR/Cas9-mediated genomic deletion and functional rescue, CRISPR activation or inhibition, and gene expression profiling. Our high-throughput pgRNA genome deletion method should enable rapid identification of functional mammalian non-coding elements. PMID:27798563

Multiscale Simulations of ALD in Cross Flow Reactors

DOE PAGES

Yanguas-Gil, Angel; Libera, Joseph A.; Elam, Jeffrey W.

2014-08-13

In this study, we have developed a multiscale simulation code that allows us to study the impact of surface chemistry on the coating of large area substrates with high surface area/high aspect-ratio features. Our code, based on open-source libraries, takes advantage of the ALD surface chemistry to achieve an extremely efficient two-way coupling between reactor and feature length scales, and it can provide simulated quartz crystal microbalance and mass spectrometry data at any point of the reactor. By combining experimental surface characterization with simple analysis of growth profiles in a tubular cross flow reactor, we are able to extract amore » minimal set of reactions to effectively model the surface chemistry, including the presence of spurious CVD, to evaluate the impact of surface chemistry on the coating of large, high surface area substrates.« less

37 CFR 201.24 - Warning of copyright for software lending by nonprofit libraries.

Code of Federal Regulations, 2012 CFR

2012-07-01

... software lending by nonprofit libraries. 201.24 Section 201.24 Patents, Trademarks, and Copyrights... copyright for software lending by nonprofit libraries. (a) Definition. A Warning of Copyright for Software... States Code, as amended by the Computer Software Rental Amendments Act of 1990, Public Law 101-650. As...

37 CFR 201.24 - Warning of copyright for software lending by nonprofit libraries.

Code of Federal Regulations, 2013 CFR

2013-07-01

... software lending by nonprofit libraries. 201.24 Section 201.24 Patents, Trademarks, and Copyrights... copyright for software lending by nonprofit libraries. (a) Definition. A Warning of Copyright for Software... States Code, as amended by the Computer Software Rental Amendments Act of 1990, Public Law 101-650. As...

37 CFR 201.24 - Warning of copyright for software lending by nonprofit libraries.

Code of Federal Regulations, 2011 CFR

2011-07-01

... software lending by nonprofit libraries. 201.24 Section 201.24 Patents, Trademarks, and Copyrights... copyright for software lending by nonprofit libraries. (a) Definition. A Warning of Copyright for Software... States Code, as amended by the Computer Software Rental Amendments Act of 1990, Public Law 101-650. As...

37 CFR 201.24 - Warning of copyright for software lending by nonprofit libraries.

Code of Federal Regulations, 2010 CFR

2010-07-01

... software lending by nonprofit libraries. 201.24 Section 201.24 Patents, Trademarks, and Copyrights... copyright for software lending by nonprofit libraries. (a) Definition. A Warning of Copyright for Software... States Code, as amended by the Computer Software Rental Amendments Act of 1990, Public Law 101-650. As...

37 CFR 201.24 - Warning of copyright for software lending by nonprofit libraries.

Code of Federal Regulations, 2014 CFR

2014-07-01

... software lending by nonprofit libraries. 201.24 Section 201.24 Patents, Trademarks, and Copyrights U.S... copyright for software lending by nonprofit libraries. (a) Definition. A Warning of Copyright for Software... States Code, as amended by the Computer Software Rental Amendments Act of 1990, Public Law 101-650. As...

Schnek: A C++ library for the development of parallel simulation codes on regular grids

NASA Astrophysics Data System (ADS)

Schmitz, Holger

2018-05-01

A large number of algorithms across the field of computational physics are formulated on grids with a regular topology. We present Schnek, a library that enables fast development of parallel simulations on regular grids. Schnek contains a number of easy-to-use modules that greatly reduce the amount of administrative code for large-scale simulation codes. The library provides an interface for reading simulation setup files with a hierarchical structure. The structure of the setup file is translated into a hierarchy of simulation modules that the developer can specify. The reader parses and evaluates mathematical expressions and initialises variables or grid data. This enables developers to write modular and flexible simulation codes with minimal effort. Regular grids of arbitrary dimension are defined as well as mechanisms for defining physical domain sizes, grid staggering, and ghost cells on these grids. Ghost cells can be exchanged between neighbouring processes using MPI with a simple interface. The grid data can easily be written into HDF5 files using serial or parallel I/O.

GPU-accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model (version 2.52)

NASA Astrophysics Data System (ADS)

Alvanos, Michail; Christoudias, Theodoros

2017-10-01

This paper presents an application of GPU accelerators in Earth system modeling. We focus on atmospheric chemical kinetics, one of the most computationally intensive tasks in climate-chemistry model simulations. We developed a software package that automatically generates CUDA kernels to numerically integrate atmospheric chemical kinetics in the global climate model ECHAM/MESSy Atmospheric Chemistry (EMAC), used to study climate change and air quality scenarios. A source-to-source compiler outputs a CUDA-compatible kernel by parsing the FORTRAN code generated by the Kinetic PreProcessor (KPP) general analysis tool. All Rosenbrock methods that are available in the KPP numerical library are supported.Performance evaluation, using Fermi and Pascal CUDA-enabled GPU accelerators, shows achieved speed-ups of 4. 5 × and 20. 4 × , respectively, of the kernel execution time. A node-to-node real-world production performance comparison shows a 1. 75 × speed-up over the non-accelerated application using the KPP three-stage Rosenbrock solver. We provide a detailed description of the code optimizations used to improve the performance including memory optimizations, control code simplification, and reduction of idle time. The accuracy and correctness of the accelerated implementation are evaluated by comparing to the CPU-only code of the application. The median relative difference is found to be less than 0.000000001 % when comparing the output of the accelerated kernel the CPU-only code.The approach followed, including the computational workload division, and the developed GPU solver code can potentially be used as the basis for hardware acceleration of numerous geoscientific models that rely on KPP for atmospheric chemical kinetics applications.

The CECAM Electronic Structure Library: community-driven development of software libraries for electronic structure simulations

NASA Astrophysics Data System (ADS)

Oliveira, Micael

The CECAM Electronic Structure Library (ESL) is a community-driven effort to segregate shared pieces of software as libraries that could be contributed and used by the community. Besides allowing to share the burden of developing and maintaining complex pieces of software, these can also become a target for re-coding by software engineers as hardware evolves, ensuring that electronic structure codes remain at the forefront of HPC trends. In a series of workshops hosted at the CECAM HQ in Lausanne, the tools and infrastructure for the project were prepared, and the first contributions were included and made available online (http://esl.cecam.org). In this talk I will present the different aspects and aims of the ESL and how these can be useful for the electronic structure community.

Towards a high performance geometry library for particle-detector simulations

DOE PAGES

Apostolakis, J.; Bandieramonte, M.; Bitzes, G.; ...

2015-05-22

Thread-parallelization and single-instruction multiple data (SIMD) ”vectorisation” of software components in HEP computing has become a necessity to fully benefit from current and future computing hardware. In this context, the Geant-Vector/GPU simulation project aims to re-engineer current software for the simulation of the passage of particles through detectors in order to increase the overall event throughput. As one of the core modules in this area, the geometry library plays a central role and vectorising its algorithms will be one of the cornerstones towards achieving good CPU performance. Here, we report on the progress made in vectorising the shape primitives, asmore » well as in applying new C++ template based optimizations of existing code available in the Geant4, ROOT or USolids geometry libraries. We will focus on a presentation of our software development approach that aims to provide optimized code for all use cases of the library (e.g., single particle and many-particle APIs) and to support different architectures (CPU and GPU) while keeping the code base small, manageable and maintainable. We report on a generic and templated C++ geometry library as a continuation of the AIDA USolids project. As a result, the experience gained with these developments will be beneficial to other parts of the simulation software, such as for the optimization of the physics library, and possibly to other parts of the experiment software stack, such as reconstruction and analysis.« less

Towards a high performance geometry library for particle-detector simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Apostolakis, J.; Bandieramonte, M.; Bitzes, G.

Thread-parallelization and single-instruction multiple data (SIMD) ”vectorisation” of software components in HEP computing has become a necessity to fully benefit from current and future computing hardware. In this context, the Geant-Vector/GPU simulation project aims to re-engineer current software for the simulation of the passage of particles through detectors in order to increase the overall event throughput. As one of the core modules in this area, the geometry library plays a central role and vectorising its algorithms will be one of the cornerstones towards achieving good CPU performance. Here, we report on the progress made in vectorising the shape primitives, asmore » well as in applying new C++ template based optimizations of existing code available in the Geant4, ROOT or USolids geometry libraries. We will focus on a presentation of our software development approach that aims to provide optimized code for all use cases of the library (e.g., single particle and many-particle APIs) and to support different architectures (CPU and GPU) while keeping the code base small, manageable and maintainable. We report on a generic and templated C++ geometry library as a continuation of the AIDA USolids project. As a result, the experience gained with these developments will be beneficial to other parts of the simulation software, such as for the optimization of the physics library, and possibly to other parts of the experiment software stack, such as reconstruction and analysis.« less

Monte Carlo Calculation of Thermal Neutron Inelastic Scattering Cross Section Uncertainties by Sampling Perturbed Phonon Spectra

NASA Astrophysics Data System (ADS)

Holmes, Jesse Curtis

Nuclear data libraries provide fundamental reaction information required by nuclear system simulation codes. The inclusion of data covariances in these libraries allows the user to assess uncertainties in system response parameters as a function of uncertainties in the nuclear data. Formats and procedures are currently established for representing covariances for various types of reaction data in ENDF libraries. This covariance data is typically generated utilizing experimental measurements and empirical models, consistent with the method of parent data production. However, ENDF File 7 thermal neutron scattering library data is, by convention, produced theoretically through fundamental scattering physics model calculations. Currently, there is no published covariance data for ENDF File 7 thermal libraries. Furthermore, no accepted methodology exists for quantifying or representing uncertainty information associated with this thermal library data. The quality of thermal neutron inelastic scattering cross section data can be of high importance in reactor analysis and criticality safety applications. These cross sections depend on the material's structure and dynamics. The double-differential scattering law, S(alpha, beta), tabulated in ENDF File 7 libraries contains this information. For crystalline solids, S(alpha, beta) is primarily a function of the material's phonon density of states (DOS). Published ENDF File 7 libraries are commonly produced by calculation and processing codes, such as the LEAPR module of NJOY, which utilize the phonon DOS as the fundamental input for inelastic scattering calculations to directly output an S(alpha, beta) matrix. To determine covariances for the S(alpha, beta) data generated by this process, information about uncertainties in the DOS is required. The phonon DOS may be viewed as a probability density function of atomic vibrational energy states that exist in a material. Probable variation in the shape of this spectrum may be established that depends on uncertainties in the physics models and methodology employed to produce the DOS. Through Monte Carlo sampling of perturbations from the reference phonon spectrum, an S(alpha, beta) covariance matrix may be generated. In this work, density functional theory and lattice dynamics in the harmonic approximation are used to calculate the phonon DOS for hexagonal crystalline graphite. This form of graphite is used as an example material for the purpose of demonstrating procedures for analyzing, calculating and processing thermal neutron inelastic scattering uncertainty information. Several sources of uncertainty in thermal neutron inelastic scattering calculations are examined, including sources which cannot be directly characterized through a description of the phonon DOS uncertainty, and their impacts are evaluated. Covariances for hexagonal crystalline graphite S(alpha, beta) data are quantified by coupling the standard methodology of LEAPR with a Monte Carlo sampling process. The mechanics of efficiently representing and processing this covariance information is also examined. Finally, with appropriate sensitivity information, it is shown that an S(alpha, beta) covariance matrix can be propagated to generate covariance data for integrated cross sections, secondary energy distributions, and coupled energy-angle distributions. This approach enables a complete description of thermal neutron inelastic scattering cross section uncertainties which may be employed to improve the simulation of nuclear systems.

Haptic/graphic rehabilitation: integrating a robot into a virtual environment library and applying it to stroke therapy.

PubMed

Sharp, Ian; Patton, James; Listenberger, Molly; Case, Emily

2011-08-08

Recent research that tests interactive devices for prolonged therapy practice has revealed new prospects for robotics combined with graphical and other forms of biofeedback. Previous human-robot interactive systems have required different software commands to be implemented for each robot leading to unnecessary developmental overhead time each time a new system becomes available. For example, when a haptic/graphic virtual reality environment has been coded for one specific robot to provide haptic feedback, that specific robot would not be able to be traded for another robot without recoding the program. However, recent efforts in the open source community have proposed a wrapper class approach that can elicit nearly identical responses regardless of the robot used. The result can lead researchers across the globe to perform similar experiments using shared code. Therefore modular "switching out"of one robot for another would not affect development time. In this paper, we outline the successful creation and implementation of a wrapper class for one robot into the open-source H3DAPI, which integrates the software commands most commonly used by all robots.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

Development of the V4.2m5 and V5.0m0 Multigroup Cross Section Libraries for MPACT for PWR and BWR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Kang Seog; Clarno, Kevin T.; Gentry, Cole

2017-03-01

The MPACT neutronics module of the Consortium for Advanced Simulation of Light Water Reactors (CASL) core simulator is a 3-D whole core transport code being developed for the CASL toolset, Virtual Environment for Reactor Analysis (VERA). Key characteristics of the MPACT code include (1) a subgroup method for resonance selfshielding and (2) a whole-core transport solver with a 2-D/1-D synthesis method. The MPACT code requires a cross section library to support all the MPACT core simulation capabilities which would be the most influencing component for simulation accuracy.

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

PubMed

Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

2012-09-11

In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

RNAi screening of subtracted transcriptomes reveals tumor suppression by taurine-activated GABAA receptors involved in volume regulation

PubMed Central

van Nierop, Pim; Vormer, Tinke L.; Foijer, Floris; Verheij, Joanne; Lodder, Johannes C.; Andersen, Jesper B.; Mansvelder, Huibert D.; te Riele, Hein

2018-01-01

To identify coding and non-coding suppressor genes of anchorage-independent proliferation by efficient loss-of-function screening, we have developed a method for enzymatic production of low complexity shRNA libraries from subtracted transcriptomes. We produced and screened two LEGO (Low-complexity by Enrichment for Genes shut Off) shRNA libraries that were enriched for shRNA vectors targeting coding and non-coding polyadenylated transcripts that were reduced in transformed Mouse Embryonic Fibroblasts (MEFs). The LEGO shRNA libraries included ~25 shRNA vectors per transcript which limited off-target artifacts. Our method identified 79 coding and non-coding suppressor transcripts. We found that taurine-responsive GABAA receptor subunits, including GABRA5 and GABRB3, were induced during the arrest of non-transformed anchor-deprived MEFs and prevented anchorless proliferation. We show that taurine activates chloride currents through GABAA receptors on MEFs, causing seclusion of cell volume in large membrane protrusions. Volume seclusion from cells by taurine correlated with reduced proliferation and, conversely, suppression of this pathway allowed anchorage-independent proliferation. In human cholangiocarcinomas, we found that several proteins involved in taurine signaling via GABAA receptors were repressed. Low GABRA5 expression typified hyperproliferative tumors, and loss of taurine signaling correlated with reduced patient survival, suggesting this tumor suppressive mechanism operates in vivo. PMID:29787571

Statistical uncertainty analysis applied to the DRAGONv4 code lattice calculations and based on JENDL-4 covariance data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hernandez-Solis, A.; Demaziere, C.; Ekberg, C.

2012-07-01

In this paper, multi-group microscopic cross-section uncertainty is propagated through the DRAGON (Version 4) lattice code, in order to perform uncertainty analysis on k{infinity} and 2-group homogenized macroscopic cross-sections predictions. A statistical methodology is employed for such purposes, where cross-sections of certain isotopes of various elements belonging to the 172 groups DRAGLIB library format, are considered as normal random variables. This library is based on JENDL-4 data, because JENDL-4 contains the largest amount of isotopic covariance matrixes among the different major nuclear data libraries. The aim is to propagate multi-group nuclide uncertainty by running the DRAGONv4 code 500 times, andmore » to assess the output uncertainty of a test case corresponding to a 17 x 17 PWR fuel assembly segment without poison. The chosen sampling strategy for the current study is Latin Hypercube Sampling (LHS). The quasi-random LHS allows a much better coverage of the input uncertainties than simple random sampling (SRS) because it densely stratifies across the range of each input probability distribution. Output uncertainty assessment is based on the tolerance limits concept, where the sample formed by the code calculations infers to cover 95% of the output population with at least a 95% of confidence. This analysis is the first attempt to propagate parameter uncertainties of modern multi-group libraries, which are used to feed advanced lattice codes that perform state of the art resonant self-shielding calculations such as DRAGONv4. (authors)« less

SCALE Code System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jessee, Matthew Anderson

The SCALE Code System is a widely-used modeling and simulation suite for nuclear safety analysis and design that is developed, maintained, tested, and managed by the Reactor and Nuclear Systems Division (RNSD) of Oak Ridge National Laboratory (ORNL). SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor and lattice physics, radiation shielding, spent fuel and radioactive source term characterization, and sensitivity and uncertainty analysis. Since 1980, regulators, licensees, and research institutions around the world have used SCALE for safety analysis and design. SCALE provides an integrated framework with dozens of computational modules including three deterministicmore » and three Monte Carlo radiation transport solvers that are selected based on the desired solution strategy. SCALE includes current nuclear data libraries and problem-dependent processing tools for continuous-energy (CE) and multigroup (MG) neutronics and coupled neutron-gamma calculations, as well as activation, depletion, and decay calculations. SCALE includes unique capabilities for automated variance reduction for shielding calculations, as well as sensitivity and uncertainty analysis. SCALE’s graphical user interfaces assist with accurate system modeling, visualization of nuclear data, and convenient access to desired results.SCALE 6.2 provides many new capabilities and significant improvements of existing features.New capabilities include:• ENDF/B-VII.1 nuclear data libraries CE and MG with enhanced group structures,• Neutron covariance data based on ENDF/B-VII.1 and supplemented with ORNL data,• Covariance data for fission product yields and decay constants,• Stochastic uncertainty and correlation quantification for any SCALE sequence with Sampler,• Parallel calculations with KENO,• Problem-dependent temperature corrections for CE calculations,• CE shielding and criticality accident alarm system analysis with MAVRIC,• CE depletion with TRITON (T5-DEPL/T6-DEPL),• CE sensitivity/uncertainty analysis with TSUNAMI-3D,• Simplified and efficient LWR lattice physics with Polaris,• Large scale detailed spent fuel characterization with ORIGAMI and ORIGAMI Automator,• Advanced fission source convergence acceleration capabilities with Sourcerer,• Nuclear data library generation with AMPX, and• Integrated user interface with Fulcrum.Enhanced capabilities include:• Accurate and efficient CE Monte Carlo methods for eigenvalue and fixed source calculations,• Improved MG resonance self-shielding methodologies and data,• Resonance self-shielding with modernized and efficient XSProc integrated into most sequences,• Accelerated calculations with TRITON/NEWT (generally 4x faster than SCALE 6.1),• Spent fuel characterization with 1470 new reactor-specific libraries for ORIGEN,• Modernization of ORIGEN (Chebyshev Rational Approximation Method [CRAM] solver, API for high-performance depletion, new keyword input format)• Extension of the maximum mixture number to values well beyond the previous limit of 2147 to ~2 billion,• Nuclear data formats enabling the use of more than 999 energy groups,• Updated standard composition library to provide more accurate use of natural abundances, andvi• Numerous other enhancements for improved usability and stability.« less

Investigation of Finite Sources through Time Reversal

NASA Astrophysics Data System (ADS)

Kremers, S.; Brietzke, G.; Igel, H.; Larmat, C.; Fichtner, A.; Johnson, P. A.; Huang, L.

2008-12-01

Under certain conditions time reversal is a promising method to determine earthquake source characteristics without any a-priori information (except the earth model and the data). It consists of injecting flipped-in-time records from seismic stations within the model to create an approximate reverse movie of wave propagation from which the location of the source point and other information might be inferred. In this study, the backward propagation is performed numerically using a spectral element code. We investigate the potential of time reversal to recover finite source characteristics (e.g., size of ruptured area, location of asperities, rupture velocity etc.). We use synthetic data from the SPICE kinematic source inversion blind test initiated to investigate the performance of current kinematic source inversion approaches (http://www.spice- rtn.org/library/valid). The synthetic data set attempts to reproduce the 2000 Tottori earthquake with 33 records close to the fault. We discuss the influence of relaxing the ignorance to prior source information (e.g., origin time, hypocenter, fault location, etc.) on the results of the time reversal process.

G STL: the geostatistical template library in C++

NASA Astrophysics Data System (ADS)

Remy, Nicolas; Shtuka, Arben; Levy, Bruno; Caers, Jef

2002-10-01

The development of geostatistics has been mostly accomplished by application-oriented engineers in the past 20 years. The focus on concrete applications gave birth to many algorithms and computer programs designed to address different issues, such as estimating or simulating a variable while possibly accounting for secondary information such as seismic data, or integrating geological and geometrical data. At the core of any geostatistical data integration methodology is a well-designed algorithm. Yet, despite their obvious differences, all these algorithms share many commonalities on which to build a geostatistics programming library, lest the resulting library is poorly reusable and difficult to expand. Building on this observation, we design a comprehensive, yet flexible and easily reusable library of geostatistics algorithms in C++. The recent advent of the generic programming paradigm allows us elegantly to express the commonalities of the geostatistical algorithms into computer code. Generic programming, also referred to as "programming with concepts", provides a high level of abstraction without loss of efficiency. This last point is a major gain over object-oriented programming which often trades efficiency for abstraction. It is not enough for a numerical library to be reusable, it also has to be fast. Because generic programming is "programming with concepts", the essential step in the library design is the careful identification and thorough definition of these concepts shared by most geostatistical algorithms. Building on these definitions, a generic and expandable code can be developed. To show the advantages of such a generic library, we use G STL to build two sequential simulation programs working on two different types of grids—a surface with faults and an unstructured grid—without requiring any change to the G STL code.

SLHAplus: A library for implementing extensions of the standard model

NASA Astrophysics Data System (ADS)

Bélanger, G.; Christensen, Neil D.; Pukhov, A.; Semenov, A.

2011-03-01

We provide a library to facilitate the implementation of new models in codes such as matrix element and event generators or codes for computing dark matter observables. The library contains an SLHA reader routine as well as diagonalisation routines. This library is available in CalcHEP and micrOMEGAs. The implementation of models based on this library is supported by LanHEP and FeynRules. Program summaryProgram title: SLHAplus_1.3 Catalogue identifier: AEHX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 6283 No. of bytes in distributed program, including test data, etc.: 52 119 Distribution format: tar.gz Programming language: C Computer: IBM PC, MAC Operating system: UNIX (Linux, Darwin, Cygwin) RAM: 2000 MB Classification: 11.1 Nature of problem: Implementation of extensions of the standard model in matrix element and event generators and codes for dark matter observables. Solution method: For generic extensions of the standard model we provide routines for reading files that adopt the standard format of the SUSY Les Houches Accord (SLHA) file. The procedure has been generalized to take into account an arbitrary number of blocks so that the reader can be used in generic models including non-supersymmetric ones. The library also contains routines to diagonalize real and complex mass matrices with either unitary or bi-unitary transformations as well as routines for evaluating the running strong coupling constant, running quark masses and effective quark masses. Running time: 0.001 sec

Automation at the Fairfax County Virginia Library System.

ERIC Educational Resources Information Center

Baker, Alfred W.; And Others

The Fairfax County Library converted from a card catalog to a book catalog format in 1963. The first book catalogs were produced by the Sequential Card (SC) process. The master cards were prepared by the library and sent to Science Press, where copy was prepared on IBM cards, coded for sequential filing, and photographed to prepare page plates,…

Adaptation of Flux-Corrected Transport Algorithms for Modeling Dusty Flows.

DTIC Science & Technology

1983-12-20

Defense Comunications Agency Olcy Attn XLA Washington, DC 20305 01cy Attn nTW-2 (ADR CNW D I: Attn Code 240 for) Olcy Attn NL-STN O Library Olcy Attn...Library Olcy Attn TIC-Library Olcy Attn R Welch Olcy Attn M Johnson Los Alamos National Scientific Lab. Mail Station 5000 Information Science, Inc. P

78 FR 23629 - Office of Commercial Space Transportation; Notice of Availability and Request for Comment on the...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-19

... with the National Environmental Policy Act of 1969, as amended (NEPA; 42 United States Code [U.S.C... Public Library Main Branch, 2600 Central Blvd. Southmost Branch Library, 4320 Southmost Blvd. University of Texas at Brownsville, Oliveira Library, 80 Fort Brown St. The FAA will hold a public hearing to...

Library Homepage Design at Smaller Bachelor of Arts Institutions

ERIC Educational Resources Information Center

Jones, Scott L.; Leonard, Kirsten

2011-01-01

This study examined the homepages of the libraries of 175 smaller bachelor of arts institutions, coding for the presence of 98 design elements. By reporting and examining the frequency of these features, the authors noted what is and is not common practice at these libraries. They found that only fourteen elements were present on at least half of…

Pedagogy and Primary Sources: Outcomes of the Library of Congress' Professional Development Program, Teaching with Primary Sources at Loyola

ERIC Educational Resources Information Center

Fry, Michelle L.

2010-01-01

Until recently, few K-12 teachers outside of social studies have integrated primary sources in classroom instruction. Integrating primary sources in educational practice does require an uncommon pedagogical understanding. Addressing this K-12 educator need is the Library of Congress. Recently, the Library implemented a national educator…

HAL/S-FC and HAL/S-360 compiler system program description

NASA Technical Reports Server (NTRS)

1976-01-01

The compiler is a large multi-phase design and can be broken into four phases: Phase 1 inputs the source language and does a syntactic and semantic analysis generating the source listing, a file of instructions in an internal format (HALMAT) and a collection of tables to be used in subsequent phases. Phase 1.5 massages the code produced by Phase 1, performing machine independent optimization. Phase 2 inputs the HALMAT produced by Phase 1 and outputs machine language object modules in a form suitable for the OS-360 or FCOS linkage editor. Phase 3 produces the SDF tables. The four phases described are written in XPL, a language specifically designed for compiler implementation. In addition to the compiler, there is a large library containing all the routines that can be explicitly called by the source language programmer plus a large collection of routines for implementing various facilities of the language.

A large shRNA library approach identifies lncRNA Ntep as an essential regulator of cell proliferation

PubMed Central

Beermann, Julia; Kirste, Dominique; Iwanov, Katharina; Lu, Dongchao; Kleemiß, Felix; Kumarswamy, Regalla; Schimmel, Katharina; Bär, Christian; Thum, Thomas

2018-01-01

The mammalian cell cycle is a complex and tightly controlled event. Myriads of different control mechanisms are involved in its regulation. Long non-coding RNAs (lncRNA) have emerged as important regulators of many cellular processes including cellular proliferation. However, a more global and unbiased approach to identify lncRNAs with importance for cell proliferation is missing. Here, we present a lentiviral shRNA library-based approach for functional lncRNA profiling. We validated our library approach in NIH3T3 (3T3) fibroblasts by identifying lncRNAs critically involved in cell proliferation. Using stringent selection criteria we identified lncRNA NR_015491.1 out of 3842 different RNA targets represented in our library. We termed this transcript Ntep (non-coding transcript essential for proliferation), as a bona fide lncRNA essential for cell cycle progression. Inhibition of Ntep in 3T3 and primary fibroblasts prevented normal cell growth and expression of key fibroblast markers. Mechanistically, we discovered that Ntep is important to activate P53 concomitant with increased apoptosis and cell cycle blockade in late G2/M. Our findings suggest Ntep to serve as an important regulator of fibroblast proliferation and function. In summary, our study demonstrates the applicability of an innovative shRNA library approach to identify long non-coding RNA functions in a massive parallel approach. PMID:29099486

CH5M3D: an HTML5 program for creating 3D molecular structures.

PubMed

Earley, Clarke W

2013-11-18

While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user's computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/.

CH5M3D: an HTML5 program for creating 3D molecular structures

PubMed Central

2013-01-01

Background While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Results Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user’s computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. Conclusions A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/. PMID:24246004

Evaluation of antibiotic resistance analysis and ribotyping for identification of faecal pollution sources in an urban watershed.

PubMed

Moore, D F; Harwood, V J; Ferguson, D M; Lukasik, J; Hannah, P; Getrich, M; Brownell, M

2005-01-01

The accuracy of ribotyping and antibiotic resistance analysis (ARA) for prediction of sources of faecal bacterial pollution in an urban southern California watershed was determined using blinded proficiency samples. Antibiotic resistance patterns and HindIII ribotypes of Escherichia coli (n = 997), and antibiotic resistance patterns of Enterococcus spp. (n = 3657) were used to construct libraries from sewage samples and from faeces of seagulls, dogs, cats, horses and humans within the watershed. The three libraries were analysed to determine the accuracy of host source prediction. The internal accuracy of the libraries (average rate of correct classification, ARCC) with six source categories was 44% for E. coli ARA, 69% for E. coli ribotyping and 48% for Enterococcus ARA. Each library's predictive ability towards isolates that were not part of the library was determined using a blinded proficiency panel of 97 E. coli and 99 Enterococcus isolates. Twenty-eight per cent (by ARA) and 27% (by ribotyping) of the E. coli proficiency isolates were assigned to the correct source category. Sixteen per cent were assigned to the same source category by both methods, and 6% were assigned to the correct category. Addition of 2480 E. coli isolates to the ARA library did not improve the ARCC or proficiency accuracy. In contrast, 45% of Enterococcus proficiency isolates were correctly identified by ARA. None of the methods performed well enough on the proficiency panel to be judged ready for application to environmental samples. Most microbial source tracking (MST) studies published have demonstrated library accuracy solely by the internal ARCC measurement. Low rates of correct classification for E. coli proficiency isolates compared with the ARCCs of the libraries indicate that testing of bacteria from samples that are not represented in the library, such as blinded proficiency samples, is necessary to accurately measure predictive ability. The library-based MST methods used in this study may not be suited for determination of the source(s) of faecal pollution in large, urban watersheds.

Radio-nuclide mixture identification using medium energy resolution detectors

DOEpatents

Nelson, Karl Einar

2013-09-17

According to one embodiment, a method for identifying radio-nuclides includes receiving spectral data, extracting a feature set from the spectral data comparable to a plurality of templates in a template library, and using a branch and bound method to determine a probable template match based on the feature set and templates in the template library. In another embodiment, a device for identifying unknown radio-nuclides includes a processor, a multi-channel analyzer, and a memory operatively coupled to the processor, the memory having computer readable code stored thereon. The computer readable code is configured, when executed by the processor, to receive spectral data, to extract a feature set from the spectral data comparable to a plurality of templates in a template library, and to use a branch and bound method to determine a probable template match based on the feature set and templates in the template library.

Developing Information Power Grid Based Algorithms and Software

NASA Technical Reports Server (NTRS)

Dongarra, Jack

1998-01-01

This exploratory study initiated our effort to understand performance modeling on parallel systems. The basic goal of performance modeling is to understand and predict the performance of a computer program or set of programs on a computer system. Performance modeling has numerous applications, including evaluation of algorithms, optimization of code implementations, parallel library development, comparison of system architectures, parallel system design, and procurement of new systems. Our work lays the basis for the construction of parallel libraries that allow for the reconstruction of application codes on several distinct architectures so as to assure performance portability. Following our strategy, once the requirements of applications are well understood, one can then construct a library in a layered fashion. The top level of this library will consist of architecture-independent geometric, numerical, and symbolic algorithms that are needed by the sample of applications. These routines should be written in a language that is portable across the targeted architectures.

Charon Message-Passing Toolkit for Scientific Computations

NASA Technical Reports Server (NTRS)

VanderWijngaart, Rob F.; Yan, Jerry (Technical Monitor)

2000-01-01

Charon is a library, callable from C and Fortran, that aids the conversion of structured-grid legacy codes-such as those used in the numerical computation of fluid flows-into parallel, high- performance codes. Key are functions that define distributed arrays, that map between distributed and non-distributed arrays, and that allow easy specification of common communications on structured grids. The library is based on the widely accepted MPI message passing standard. We present an overview of the functionality of Charon, and some representative results.

YAP Version 4.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Eric M.

2004-05-20

The YAP software library computes (1) electromagnetic modes, (2) electrostatic fields, (3) magnetostatic fields and (4) particle trajectories in 2d and 3d models. The code employs finite element methods on unstructured grids of tetrahedral, hexahedral, prism and pyramid elements, with linear through cubic element shapes and basis functions to provide high accuracy. The novel particle tracker is robust, accurate and efficient, even on unstructured grids with discontinuous fields. This software library is a component of the MICHELLE 3d finite element gun code.

acme: The Amendable Coal-Fire Modeling Exercise. A C++ Class Library for the Numerical Simulation of Coal-Fires

NASA Astrophysics Data System (ADS)

Wuttke, Manfred W.

2017-04-01

At LIAG, we use numerical models to develop and enhance understanding of coupled transport processes and to predict the dynamics of the system under consideration. Topics include geothermal heat utilization, subrosion processes, and spontaneous underground coal fires. Although the details make it inconvenient if not impossible to apply a single code implementation to all systems, their investigations go along similar paths: They all depend on the solution of coupled transport equations. We thus saw a need for a modular code system with open access for the various communities to maximize the shared synergistic effects. To this purpose we develop the oops! ( open object-oriented parallel solutions) - toolkit, a C++ class library for the numerical solution of mathematical models of coupled thermal, hydraulic and chemical processes. This is used to develop problem-specific libraries like acme( amendable coal-fire modeling exercise), a class library for the numerical simulation of coal-fires and applications like kobra (Kohlebrand, german for coal-fire), a numerical simulation code for standard coal-fire models. Basic principle of the oops!-code system is the provision of data types for the description of space and time dependent data fields, description of terms of partial differential equations (pde), their discretisation and solving methods. Coupling of different processes, described by their particular pde is modeled by an automatic timescale-ordered operator-splitting technique. acme is a derived coal-fire specific application library, depending on oops!. If specific functionalities of general interest are implemented and have been tested they will be assimilated into the main oops!-library. Interfaces to external pre- and post-processing tools are easily implemented. Thus a construction kit which can be arbitrarily amended is formed. With the kobra-application constructed with acme we study the processes and propagation of shallow coal seam fires in particular in Xinjiang, China, as well as analyze and interpret results from lab experiments.

BioBlend: automating pipeline analyses within Galaxy and CloudMan.

PubMed

Sloggett, Clare; Goonasekera, Nuwan; Afgan, Enis

2013-07-01

We present BioBlend, a unified API in a high-level language (python) that wraps the functionality of Galaxy and CloudMan APIs. BioBlend makes it easy for bioinformaticians to automate end-to-end large data analysis, from scratch, in a way that is highly accessible to collaborators, by allowing them to both provide the required infrastructure and automate complex analyses over large datasets within the familiar Galaxy environment. http://bioblend.readthedocs.org/. Automated installation of BioBlend is available via PyPI (e.g. pip install bioblend). Alternatively, the source code is available from the GitHub repository (https://github.com/afgane/bioblend) under the MIT open source license. The library has been tested and is working on Linux, Macintosh and Windows-based systems.

PiCO QL: A software library for runtime interactive queries on program data

NASA Astrophysics Data System (ADS)

Fragkoulis, Marios; Spinellis, Diomidis; Louridas, Panos

PiCO QL is an open source C/C++ software whose scientific scope is real-time interactive analysis of in-memory data through SQL queries. It exposes a relational view of a system's or application's data structures, which is queryable through SQL. While the application or system is executing, users can input queries through a web-based interface or issue web service requests. Queries execute on the live data structures through the respective relational views. PiCO QL makes a good candidate for ad-hoc data analysis in applications and for diagnostics in systems settings. Applications of PiCO QL include the Linux kernel, the Valgrind instrumentation framework, a GIS application, a virtual real-time observatory of stellar objects, and a source code analyser.

Enabling a Scientific Cloud Marketplace: VGL (Invited)

NASA Astrophysics Data System (ADS)

Fraser, R.; Woodcock, R.; Wyborn, L. A.; Vote, J.; Rankine, T.; Cox, S. J.

2013-12-01

The Virtual Geophysics Laboratory (VGL) provides a flexible, web based environment where researchers can browse data and use a variety of scientific software packaged into tool kits that run in the Cloud. Both data and tool kits are published by multiple researchers and registered with the VGL infrastructure forming a data and application marketplace. The VGL provides the basic work flow of Discovery and Access to the disparate data sources and a Library for tool kits and scripting to drive the scientific codes. Computation is then performed on the Research or Commercial Clouds. Provenance information is collected throughout the work flow and can be published alongside the results allowing for experiment comparison and sharing with other researchers. VGL's "mix and match" approach to data, computational resources and scientific codes, enables a dynamic approach to scientific collaboration. VGL allows scientists to publish their specific contribution, be it data, code, compute or work flow, knowing the VGL framework will provide other components needed for a complete application. Other scientists can choose the pieces that suit them best to assemble an experiment. The coarse grain workflow of the VGL framework combined with the flexibility of the scripting library and computational toolkits allows for significant customisation and sharing amongst the community. The VGL utilises the cloud computational and storage resources from the Australian academic research cloud provided by the NeCTAR initiative and a large variety of data accessible from national and state agencies via the Spatial Information Services Stack (SISS - http://siss.auscope.org). VGL v1.2 screenshot - http://vgl.auscope.org

2,445 Hours of Code: What I Learned from Facilitating Hour of Code Events in High School Libraries

ERIC Educational Resources Information Center

Colby, Jennifer

2015-01-01

This article describes a school librarian's experience with initiating an Hour of Code event for her school's student body. Hadi Partovi of Code.org conceived the Hour of Code "to get ten million students to try one hour of computer science" (Partovi, 2013a), which is implemented during Computer Science Education Week with a goal of…

Development of a Simulink Library for the Design, Testing and Simulation of Software Defined GPS Radios. With Application to the Development of Parallel Correlator Structures

DTIC Science & Technology

2014-05-01

function Value = Select_Element(Index,Signal) %# eml Value = Signal(Index); Code Listing 1 Code for Selector Block 12 | P a g e 4.3...code for the Simulink function shiftedSignal = fcn(signal,Shift) %# eml shiftedSignal = circshift(signal,Shift); Code Listing 2 Code for CircShift

Traleika Glacier X-Stack Extension Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fryman, Joshua

The XStack Extension Project continued along the direction of the XStack program in exploring the software tools and frameworks to support a task-based community runtime towards the goal of Exascale programming. The momentum built as part of the XStack project, with the development of the task-based Open Community Runtime (OCR) and related tools, was carried through during the XStack Extension with the focus areas of easing application development, improving performance and supporting more features. The infrastructure set up for a community-driven open-source development continued to be used towards these areas, with continued co-development of runtime and applications. A variety ofmore » OCR programming environments were studied, as described in Sections Revolutionary Programming Environments & Applications – to assist with application development on OCR, and we develop OCR Translator, a ROSE-based source-to-source compiler that parses high-level annotations in an MPI program to generate equivalent OCR code. Figure 2 compares the number of OCR objects needed to generate the 2D stencil workload using the translator, against manual approaches based on SPMD library or native coding. The rate of increase with the translator, with an increase in number of ranks, is consistent with other approaches. This is explored further in Section OCR Translator.« less

Development of an IHE MRRT-compliant open-source web-based reporting platform.

PubMed

Pinto Dos Santos, Daniel; Klos, G; Kloeckner, R; Oberle, R; Dueber, C; Mildenberger, P

2017-01-01

To develop a platform that uses structured reporting templates according to the IHE Management of Radiology Report Templates (MRRT) profile, and to implement this platform into clinical routine. The reporting platform uses standard web technologies (HTML / JavaScript and PHP / MySQL) only. Several freely available external libraries were used to simplify the programming. The platform runs on a standard web server, connects with the radiology information system (RIS) and PACS, and is easily accessible via a standard web browser. A prototype platform that allows structured reporting to be easily incorporated into the clinical routine was developed and successfully tested. To date, 797 reports were generated using IHE MRRT-compliant templates (many of them downloaded from the RSNA's radreport.org website). Reports are stored in a MySQL database and are easily accessible for further analyses. Development of an IHE MRRT-compliant platform for structured reporting is feasible using only standard web technologies. All source code will be made available upon request under a free license, and the participation of other institutions in further development is welcome. • A platform for structured reporting using IHE MRRT-compliant templates is presented. • Incorporating structured reporting into clinical routine is feasible. • Full source code will be provided upon request under a free license.

Code Sharing and Collaboration: Experiences from the Scientist's Expert Assistant Project and their Relevance to the Virtual Observatory

NASA Technical Reports Server (NTRS)

Jones, Jeremy; Grosvenor, Sandy; Wolf, Karl; Li, Connie; Koratkar, Anuradha; Powers, Edward I. (Technical Monitor)

2001-01-01

In the Virtual Observatory (VO), software tools will perform the functions that have traditionally been performed by physical observatories and their instruments. These tools will not be adjuncts to VO functionality but will make up the very core of the VO. Consequently, the tradition of observatory and system independent tools serving a small user base is not valid for the VO. For the VO to succeed, we must improve software collaboration and code sharing between projects and groups. A significant goal of the Scientist's Expert Assistant (SEA) project has been promoting effective collaboration and code sharing between groups. During the past three years, the SEA project has been developing prototypes for new observation planning software tools and strategies. Initially funded by the Next Generation Space Telescope, parts of the SEA code have since been adopted by the Space Telescope Science Institute. SEA has also supplied code for SOFIA, the SIRTF planning tools, and the JSky Open Source Java library. The potential benefits of sharing code are clear. The recipient gains functionality for considerably less cost. The provider gains additional developers working with their code. If enough users groups adopt a set of common code and tools, defacto standards can emerge (as demonstrated by the success of the FITS standard). Code sharing also raises a number of challenges related to the management of the code. In this talk, we will review our experiences with SEA - both successes and failures - and offer some lessons learned that may promote further successes in collaboration and re-use.

Code Sharing and Collaboration: Experiences From the Scientist's Expert Assistant Project and Their Relevance to the Virtual Observatory

NASA Technical Reports Server (NTRS)

Korathkar, Anuradha; Grosvenor, Sandy; Jones, Jeremy; Li, Connie; Mackey, Jennifer; Neher, Ken; Obenschain, Arthur F. (Technical Monitor)

2001-01-01

In the Virtual Observatory (VO), software tools will perform the functions that have traditionally been performed by physical observatories and their instruments. These tools will not be adjuncts to VO functionality but will make up the very core of the VO. Consequently, the tradition of observatory and system independent tools serving a small user base is not valid for the VO. For the VO to succeed, we must improve software collaboration and code sharing between projects and groups. A significant goal of the Scientist's Expert Assistant (SEA) project has been promoting effective collaboration and code sharing among groups. During the past three years, the SEA project has been developing prototypes for new observation planning software tools and strategies. Initially funded by the Next Generation Space Telescope, parts of the SEA code have since been adopted by the Space Telescope Science Institute. SEA has also supplied code for the SIRTF (Space Infrared Telescope Facility) planning tools, and the JSky Open Source Java library. The potential benefits of sharing code are clear. The recipient gains functionality for considerably less cost. The provider gains additional developers working with their code. If enough users groups adopt a set of common code and tools, de facto standards can emerge (as demonstrated by the success of the FITS standard). Code sharing also raises a number of challenges related to the management of the code. In this talk, we will review our experiences with SEA--both successes and failures, and offer some lessons learned that might promote further successes in collaboration and re-use.

Enabling grand-canonical Monte Carlo: extending the flexibility of GROMACS through the GromPy python interface module.

PubMed

Pool, René; Heringa, Jaap; Hoefling, Martin; Schulz, Roland; Smith, Jeremy C; Feenstra, K Anton

2012-05-05

We report on a python interface to the GROMACS molecular simulation package, GromPy (available at https://github.com/GromPy). This application programming interface (API) uses the ctypes python module that allows function calls to shared libraries, for example, written in C. To the best of our knowledge, this is the first reported interface to the GROMACS library that uses direct library calls. GromPy can be used for extending the current GROMACS simulation and analysis modes. In this work, we demonstrate that the interface enables hybrid Monte-Carlo/molecular dynamics (MD) simulations in the grand-canonical ensemble, a simulation mode that is currently not implemented in GROMACS. For this application, the interplay between GromPy and GROMACS requires only minor modifications of the GROMACS source code, not affecting the operation, efficiency, and performance of the GROMACS applications. We validate the grand-canonical application against MD in the canonical ensemble by comparison of equations of state. The results of the grand-canonical simulations are in complete agreement with MD in the canonical ensemble. The python overhead of the grand-canonical scheme is only minimal. Copyright © 2012 Wiley Periodicals, Inc.

Modeling genome coverage in single-cell sequencing

PubMed Central

Daley, Timothy; Smith, Andrew D.

2014-01-01

Motivation: Single-cell DNA sequencing is necessary for examining genetic variation at the cellular level, which remains hidden in bulk sequencing experiments. But because they begin with such small amounts of starting material, the amount of information that is obtained from single-cell sequencing experiment is highly sensitive to the choice of protocol employed and variability in library preparation. In particular, the fraction of the genome represented in single-cell sequencing libraries exhibits extreme variability due to quantitative biases in amplification and loss of genetic material. Results: We propose a method to predict the genome coverage of a deep sequencing experiment using information from an initial shallow sequencing experiment mapped to a reference genome. The observed coverage statistics are used in a non-parametric empirical Bayes Poisson model to estimate the gain in coverage from deeper sequencing. This approach allows researchers to know statistical features of deep sequencing experiments without actually sequencing deeply, providing a basis for optimizing and comparing single-cell sequencing protocols or screening libraries. Availability and implementation: The method is available as part of the preseq software package. Source code is available at http://smithlabresearch.org/preseq. Contact: andrewds@usc.edu Supplementary information: Supplementary material is available at Bioinformatics online. PMID:25107873

phpMs: A PHP-Based Mass Spectrometry Utilities Library.

PubMed

Collins, Andrew; Jones, Andrew R

2018-03-02

The recent establishment of cloud computing, high-throughput networking, and more versatile web standards and browsers has led to a renewed interest in web-based applications. While traditionally big data has been the domain of optimized desktop and server applications, it is now possible to store vast amounts of data and perform the necessary calculations offsite in cloud storage and computing providers, with the results visualized in a high-quality cross-platform interface via a web browser. There are number of emerging platforms for cloud-based mass spectrometry data analysis; however, there is limited pre-existing code accessible to web developers, especially for those that are constrained to a shared hosting environment where Java and C applications are often forbidden from use by the hosting provider. To remedy this, we provide an open-source mass spectrometry library for one of the most commonly used web development languages, PHP. Our new library, phpMs, provides objects for storing and manipulating spectra and identification data as well as utilities for file reading, file writing, calculations, peptide fragmentation, and protein digestion as well as a software interface for controlling search engines. We provide a working demonstration of some of the capabilities at http://pgb.liv.ac.uk/phpMs .

A step-by-step introduction to rule-based design of synthetic genetic constructs using GenoCAD.

PubMed

Wilson, Mandy L; Hertzberg, Russell; Adam, Laura; Peccoud, Jean

2011-01-01

GenoCAD is an open source web-based system that provides a streamlined, rule-driven process for designing genetic sequences. GenoCAD provides a graphical interface that allows users to design sequences consistent with formalized design strategies specific to a domain, organization, or project. Design strategies include limited sets of user-defined parts and rules indicating how these parts are to be combined in genetic constructs. In addition to reducing design time to minutes, GenoCAD improves the quality and reliability of the finished sequence by ensuring that the designs follow established rules of sequence construction. GenoCAD.org is a publicly available instance of GenoCAD that can be found at www.genocad.org. The source code and latest build are available from SourceForge to allow advanced users to install and customize GenoCAD for their unique needs. This chapter focuses primarily on how the GenoCAD tools can be used to organize genetic parts into customized personal libraries, then how these libraries can be used to design sequences. In addition, GenoCAD's parts management system and search capabilities are described in detail. Instructions are provided for installing a local instance of GenoCAD on a server. Some of the future enhancements of this rapidly evolving suite of applications are briefly described. Copyright © 2011 Elsevier Inc. All rights reserved.

The Systems Function. SPEC Kit 29.

ERIC Educational Resources Information Center

Association of Research Libraries, Washington, DC. Office of Management Studies.

This kit on the systems functions in Association of Research Libraries (ARL) member institutions contains 10 source documents from ARL libraries and a summary of data from a 1976 survey on the organization, staffing, and operation of library systems functions. Source documents include: (1) "Library Systems Office Annual Report, 1974-75"…

A digital library of radiology images.

PubMed

Kahn, Charles E

2006-01-01

A web-based virtual library of peer-reviewed radiological images was created for use in education and clinical decision support. Images were obtained from open-access content of five online radiology journals and one e-learning web site. Figure captions were indexed by Medical Subject Heading (MeSH) codes, imaging modality, and patient age and sex. This digital library provides a new, valuable online resource.

Fission yields data generation and benchmarks of decay heat estimation of a nuclear fuel

NASA Astrophysics Data System (ADS)

Gil, Choong-Sup; Kim, Do Heon; Yoo, Jae Kwon; Lee, Jounghwa

2017-09-01

Fission yields data with the ENDF-6 format of 235U, 239Pu, and several actinides dependent on incident neutron energies have been generated using the GEF code. In addition, fission yields data libraries of ORIGEN-S, -ARP modules in the SCALE code, have been generated with the new data. The decay heats by ORIGEN-S using the new fission yields data have been calculated and compared with the measured data for validation in this study. The fission yields data ORIGEN-S libraries based on ENDF/B-VII.1, JEFF-3.1.1, and JENDL/FPY-2011 have also been generated, and decay heats were calculated using the ORIGEN-S libraries for analyses and comparisons.

Theoretical Thermal Evaluation of Energy Recovery Incinerators

DTIC Science & Technology

1985-12-01

Army Logistics Mgt Center, Fort Lee , VA DTIC Alexandria, VA DTNSRDC Code 4111 (R. Gierich), Bethesda MD; Code 4120, Annapolis, MD; Code 522 (Library...Washington. DC: Code (I6H4. Washington. DC NAVSECGRUACT PWO (Code .’^O.’^). Winter Harbor. IVIE ; PWO (Code 4(1). Edzell. Scotland; PWO. Adak AK...NEW YORK Fort Schuyler. NY (Longobardi) TEXAS A&M UNIVERSITY W.B. Ledbetter College Station. TX UNIVERSITY OF CALIFORNIA Energy Engineer. Davis CA

clearScience: Infrastructure for Communicating Data-Intensive Science.

PubMed

Bot, Brian M; Burdick, David; Kellen, Michael; Huang, Erich S

2013-01-01

Progress in biomedical research requires effective scientific communication to one's peers and to the public. Current research routinely encompasses large datasets and complex analytic processes, and the constraints of traditional journal formats limit useful transmission of these elements. We are constructing a framework through which authors can not only provide the narrative of what was done, but the primary and derivative data, the source code, the compute environment, and web-accessible virtual machines. This infrastructure allows authors to "hand their machine"- prepopulated with libraries, data, and code-to those interested in reviewing or building off of their work. This project, "clearScience," seeks to provide an integrated system that accommodates the ad hoc nature of discovery in the data-intensive sciences and seamless transitions from working to reporting. We demonstrate that rather than merely describing the science being reported, one can deliver the science itself.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

PubMed

Smith, Daniel G A; Burns, Lori A; Sirianni, Dominic A; Nascimento, Daniel R; Kumar, Ashutosh; James, Andrew M; Schriber, Jeffrey B; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S; Berquist, Eric J; Lechner, Marvin H; Cunha, Leonardo A; Heide, Alexander G; Waldrop, Jonathan M; Takeshita, Tyler Y; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A; Simmonett, Andrew C; Turney, Justin M; Schaefer, Henry F; Evangelista, Francesco A; DePrince, A Eugene; Crawford, T Daniel; Patkowski, Konrad; Sherrill, C David

2018-06-11

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

Computation of a Canadian SCWR unit cell with deterministic and Monte Carlo codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrisson, G.; Marleau, G.

2012-07-01

The Canadian SCWR has the potential to achieve the goals that the generation IV nuclear reactors must meet. As part of the optimization process for this design concept, lattice cell calculations are routinely performed using deterministic codes. In this study, the first step (self-shielding treatment) of the computation scheme developed with the deterministic code DRAGON for the Canadian SCWR has been validated. Some options available in the module responsible for the resonance self-shielding calculation in DRAGON 3.06 and different microscopic cross section libraries based on the ENDF/B-VII.0 evaluated nuclear data file have been tested and compared to a reference calculationmore » performed with the Monte Carlo code SERPENT under the same conditions. Compared to SERPENT, DRAGON underestimates the infinite multiplication factor in all cases. In general, the original Stammler model with the Livolant-Jeanpierre approximations are the most appropriate self-shielding options to use in this case of study. In addition, the 89 groups WIMS-AECL library for slight enriched uranium and the 172 groups WLUP library for a mixture of plutonium and thorium give the most consistent results with those of SERPENT. (authors)« less

Technical Note: spektr 3.0-A computational tool for x-ray spectrum modeling and analysis.

PubMed

Punnoose, J; Xu, J; Sisniega, A; Zbijewski, W; Siewerdsen, J H

2016-08-01

A computational toolkit (spektr 3.0) has been developed to calculate x-ray spectra based on the tungsten anode spectral model using interpolating cubic splines (TASMICS) algorithm, updating previous work based on the tungsten anode spectral model using interpolating polynomials (TASMIP) spectral model. The toolkit includes a matlab (The Mathworks, Natick, MA) function library and improved user interface (UI) along with an optimization algorithm to match calculated beam quality with measurements. The spektr code generates x-ray spectra (photons/mm(2)/mAs at 100 cm from the source) using TASMICS as default (with TASMIP as an option) in 1 keV energy bins over beam energies 20-150 kV, extensible to 640 kV using the TASMICS spectra. An optimization tool was implemented to compute the added filtration (Al and W) that provides a best match between calculated and measured x-ray tube output (mGy/mAs or mR/mAs) for individual x-ray tubes that may differ from that assumed in TASMICS or TASMIP and to account for factors such as anode angle. The median percent difference in photon counts for a TASMICS and TASMIP spectrum was 4.15% for tube potentials in the range 30-140 kV with the largest percentage difference arising in the low and high energy bins due to measurement errors in the empirically based TASMIP model and inaccurate polynomial fitting. The optimization tool reported a close agreement between measured and calculated spectra with a Pearson coefficient of 0.98. The computational toolkit, spektr, has been updated to version 3.0, validated against measurements and existing models, and made available as open source code. Video tutorials for the spektr function library, UI, and optimization tool are available.

The Computational Infrastructure for Geodynamics as a Community of Practice

NASA Astrophysics Data System (ADS)

Hwang, L.; Kellogg, L. H.

2016-12-01

Computational Infrastructure for Geodynamics (CIG), geodynamics.org, originated in 2005 out of community recognition that the efforts of individual or small groups of researchers to develop scientifically-sound software is impossible to sustain, duplicates effort, and makes it difficult for scientists to adopt state-of-the art computational methods that promote new discovery. As a community of practice, participants in CIG share an interest in computational modeling in geodynamics and work together on open source software to build the capacity to support complex, extensible, scalable, interoperable, reliable, and reusable software in an effort to increase the return on investment in scientific software development and increase the quality of the resulting software. The group interacts regularly to learn from each other and better their practices formally through webinar series, workshops, and tutorials and informally through listservs and hackathons. Over the past decade, we have learned that successful scientific software development requires at a minimum: collaboration between domain-expert researchers, software developers and computational scientists; clearly identified and committed lead developer(s); well-defined scientific and computational goals that are regularly evaluated and updated; well-defined benchmarks and testing throughout development; attention throughout development to usability and extensibility; understanding and evaluation of the complexity of dependent libraries; and managed user expectations through education, training, and support. CIG's code donation standards provide the basis for recently formalized best practices in software development (geodynamics.org/cig/dev/best-practices/). Best practices include use of version control; widely used, open source software libraries; extensive test suites; portable configuration and build systems; extensive documentation internal and external to the code; and structured, human readable input formats.

Performance Measurement, Visualization and Modeling of Parallel and Distributed Programs

NASA Technical Reports Server (NTRS)

Yan, Jerry C.; Sarukkai, Sekhar R.; Mehra, Pankaj; Lum, Henry, Jr. (Technical Monitor)

1994-01-01

This paper presents a methodology for debugging the performance of message-passing programs on both tightly coupled and loosely coupled distributed-memory machines. The AIMS (Automated Instrumentation and Monitoring System) toolkit, a suite of software tools for measurement and analysis of performance, is introduced and its application illustrated using several benchmark programs drawn from the field of computational fluid dynamics. AIMS includes (i) Xinstrument, a powerful source-code instrumentor, which supports both Fortran77 and C as well as a number of different message-passing libraries including Intel's NX Thinking Machines' CMMD, and PVM; (ii) Monitor, a library of timestamping and trace -collection routines that run on supercomputers (such as Intel's iPSC/860, Delta, and Paragon and Thinking Machines' CM5) as well as on networks of workstations (including Convex Cluster and SparcStations connected by a LAN); (iii) Visualization Kernel, a trace-animation facility that supports source-code clickback, simultaneous visualization of computation and communication patterns, as well as analysis of data movements; (iv) Statistics Kernel, an advanced profiling facility, that associates a variety of performance data with various syntactic components of a parallel program; (v) Index Kernel, a diagnostic tool that helps pinpoint performance bottlenecks through the use of abstract indices; (vi) Modeling Kernel, a facility for automated modeling of message-passing programs that supports both simulation -based and analytical approaches to performance prediction and scalability analysis; (vii) Intrusion Compensator, a utility for recovering true performance from observed performance by removing the overheads of monitoring and their effects on the communication pattern of the program; and (viii) Compatibility Tools, that convert AIMS-generated traces into formats used by other performance-visualization tools, such as ParaGraph, Pablo, and certain AVS/Explorer modules.

Open Access, Open Source and Digital Libraries: A Current Trend in University Libraries around the World

ERIC Educational Resources Information Center

Krishnamurthy, M.

2008-01-01

Purpose: The purpose of this paper is to describe the open access and open source movement in the digital library world. Design/methodology/approach: A review of key developments in the open access and open source movement is provided. Findings: Open source software and open access to research findings are of great use to scholars in developing…

Certification of medical librarians, 1949--1977 statistical analysis.

PubMed

Schmidt, D

1979-01-01

The Medical Library Association's Code for Training and Certification of Medical Librarians was in effect from 1949 to August 1977, a period during which 3,216 individuals were certified. Statistics on each type of certificate granted each year are provided. Because 54.5% of those granted certification were awarded it in the last three-year, two-month period of the code's existence, these applications are reviewed in greater detail. Statistics on each type of certificate granted each year are provided. Because 54.5% of those granted certification were awarded it in the last three-year, two-month period of the code's existence, these applications are reviewed in greater detail. Statistics on MLA membership, sex, residence, library school, and method of meeting requirements are detailed. Questions relating to certification under the code now in existence are raised.

Certification of medical librarians, 1949--1977 statistical analysis.

PubMed Central

Schmidt, D

1979-01-01

The Medical Library Association's Code for Training and Certification of Medical Librarians was in effect from 1949 to August 1977, a period during which 3,216 individuals were certified. Statistics on each type of certificate granted each year are provided. Because 54.5% of those granted certification were awarded it in the last three-year, two-month period of the code's existence, these applications are reviewed in greater detail. Statistics on each type of certificate granted each year are provided. Because 54.5% of those granted certification were awarded it in the last three-year, two-month period of the code's existence, these applications are reviewed in greater detail. Statistics on MLA membership, sex, residence, library school, and method of meeting requirements are detailed. Questions relating to certification under the code now in existence are raised. PMID:427287

Libraries as Facilitators of Coding for All

ERIC Educational Resources Information Center

Martin, Crystle

2017-01-01

Learning to code has been an increasingly frequent topic of conversation both in academic circles and popular media. Learning to code recently received renewed attention with the announcement of the White House's Computer Science for All initiative (Smith 2016). This initiative intends "to empower all American students from kindergarten…

Flight Software Math Library

NASA Technical Reports Server (NTRS)

McComas, David

2013-01-01

The flight software (FSW) math library is a collection of reusable math components that provides typical math utilities required by spacecraft flight software. These utilities are intended to increase flight software quality reusability and maintainability by providing a set of consistent, well-documented, and tested math utilities. This library only has dependencies on ANSI C, so it is easily ported. Prior to this library, each mission typically created its own math utilities using ideas/code from previous missions. Part of the reason for this is that math libraries can be written with different strategies in areas like error handling, parameters orders, naming conventions, etc. Changing the utilities for each mission introduces risks and costs. The obvious risks and costs are that the utilities must be coded and revalidated. The hidden risks and costs arise in miscommunication between engineers. These utilities must be understood by both the flight software engineers and other subsystem engineers (primarily guidance navigation and control). The FSW math library is part of a larger goal to produce a library of reusable Guidance Navigation and Control (GN&C) FSW components. A GN&C FSW library cannot be created unless a standardized math basis is created. This library solves the standardization problem by defining a common feature set and establishing policies for the library s design. This allows the libraries to be maintained with the same strategy used in its initial development, which supports a library of reusable GN&C FSW components. The FSW math library is written for an embedded software environment in C. This places restrictions on the language features that can be used by the library. Another advantage of the FSW math library is that it can be used in the FSW as well as other environments like the GN&C analyst s simulators. This helps communication between the teams because they can use the same utilities with the same feature set and syntax.

77 FR 35351 - Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-13

.... Agricultural Research Service Title: Information Collection for Document Delivery Services. OMB Control Number: 0518-0027. Summary of Collection: The National Agricultural Library (NAL) accepts requests from libraries and other organizations in accordance with the national and international interlibrary loan code...

Informatic and genomic analysis of melanocyte cDNA libraries as a resource for the study of melanocyte development and function.

PubMed

Baxter, Laura L; Hsu, Benjamin J; Umayam, Lowell; Wolfsberg, Tyra G; Larson, Denise M; Frith, Martin C; Kawai, Jun; Hayashizaki, Yoshihide; Carninci, Piero; Pavan, William J

2007-06-01

As part of the RIKEN mouse encyclopedia project, two cDNA libraries were prepared from melanocyte-derived cell lines, using techniques of full-length clone selection and subtraction/normalization to enrich for rare transcripts. End sequencing showed that these libraries display over 83% complete coding sequence at the 5' end and 96-97% complete coding sequence at the 3' end. Evaluation of the libraries, derived from B16F10Y tumor cells and melan-c cells, revealed that they contain clones for a majority of the genes previously demonstrated to function in melanocyte biology. Analysis of genomic locations for transcripts revealed that the distribution of melanocyte genes is non-random throughout the genome. Three genomic regions identified that showed significant clustering of melanocyte-expressed genes contain one or more genes previously shown to regulate melanocyte development or function. A catalog of genes expressed in these libraries is presented, providing a valuable resource of cDNA clones and sequence information that can be used for identification of new genes important for melanocyte development, function, and disease.

Kokkos: Enabling manycore performance portability through polymorphic memory access patterns

DOE PAGES

Carter Edwards, H.; Trott, Christian R.; Sunderland, Daniel

2014-07-22

The manycore revolution can be characterized by increasing thread counts, decreasing memory per thread, and diversity of continually evolving manycore architectures. High performance computing (HPC) applications and libraries must exploit increasingly finer levels of parallelism within their codes to sustain scalability on these devices. We found that a major obstacle to performance portability is the diverse and conflicting set of constraints on memory access patterns across devices. Contemporary portable programming models address manycore parallelism (e.g., OpenMP, OpenACC, OpenCL) but fail to address memory access patterns. The Kokkos C++ library enables applications and domain libraries to achieve performance portability on diversemore » manycore architectures by unifying abstractions for both fine-grain data parallelism and memory access patterns. In this paper we describe Kokkos’ abstractions, summarize its application programmer interface (API), present performance results for unit-test kernels and mini-applications, and outline an incremental strategy for migrating legacy C++ codes to Kokkos. Furthermore, the Kokkos library is under active research and development to incorporate capabilities from new generations of manycore architectures, and to address a growing list of applications and domain libraries.« less

Sequence-independent construction of ordered combinatorial libraries with predefined crossover points.

PubMed

Jézéquel, Laetitia; Loeper, Jacqueline; Pompon, Denis

2008-11-01

Combinatorial libraries coding for mosaic enzymes with predefined crossover points constitute useful tools to address and model structure-function relationships and for functional optimization of enzymes based on multivariate statistics. The presented method, called sequence-independent generation of a chimera-ordered library (SIGNAL), allows easy shuffling of any predefined amino acid segment between two or more proteins. This method is particularly well adapted to the exchange of protein structural modules. The procedure could also be well suited to generate ordered combinatorial libraries independent of sequence similarities in a robotized manner. Sequence segments to be recombined are first extracted by PCR from a single-stranded template coding for an enzyme of interest using a biotin-avidin-based method. This technique allows the reduction of parental template contamination in the final library. Specific PCR primers allow amplification of two complementary mosaic DNA fragments, overlapping in the region to be exchanged. Fragments are finally reassembled using a fusion PCR. The process is illustrated via the construction of a set of mosaic CYP2B enzymes using this highly modular approach.

Parallel Task Management Library for MARTe

NASA Astrophysics Data System (ADS)

Valcarcel, Daniel F.; Alves, Diogo; Neto, Andre; Reux, Cedric; Carvalho, Bernardo B.; Felton, Robert; Lomas, Peter J.; Sousa, Jorge; Zabeo, Luca

2014-06-01

The Multithreaded Application Real-Time executor (MARTe) is a real-time framework with increasing popularity and support in the thermonuclear fusion community. It allows modular code to run in a multi-threaded environment leveraging on the current multi-core processor (CPU) technology. One application that relies on the MARTe framework is the Joint European Torus (JET) tokamak WAll Load Limiter System (WALLS). It calculates and monitors the temperature on metal tiles and plasma facing components (PFCs) that can melt or flake if their temperature gets too high when exposed to power loads. One of the main time consuming tasks in WALLS is the calculation of thermal diffusion models in real-time. These models tend to be described by very large state-space models thus making them perfect candidates for parallelisation. MARTe's traditional approach for task parallelisation is to split the problem into several Real-Time Threads, each responsible for a self-contained sequential execution of an input-to-output chain. This is usually possible, but it might not always be practical for algorithmic or technical reasons. Also, it might not be easily scalable with an increase in the number of available CPU cores. The WorkLibrary introduces a “GPU-like approach” of splitting work among the available cores of modern CPUs that is (i) straightforward to use in an application, (ii) scalable with the availability of cores and all of this (iii) without rewriting or recompiling the source code. The first part of this article explains the motivation behind the library, its architecture and implementation. The second part presents a real application for WALLS, a parallel version of a large state-space model describing the 2D thermal diffusion on a JET tile.

MCNP (Monte Carlo Neutron Photon) capabilities for nuclear well logging calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Forster, R.A.; Little, R.C.; Briesmeister, J.F.

The Los Alamos Radiation Transport Code System (LARTCS) consists of state-of-the-art Monte Carlo and discrete ordinates transport codes and data libraries. The general-purpose continuous-energy Monte Carlo code MCNP (Monte Carlo Neutron Photon), part of the LARTCS, provides a computational predictive capability for many applications of interest to the nuclear well logging community. The generalized three-dimensional geometry of MCNP is well suited for borehole-tool models. SABRINA, another component of the LARTCS, is a graphics code that can be used to interactively create a complex MCNP geometry. Users can define many source and tally characteristics with standard MCNP features. The time-dependent capabilitymore » of the code is essential when modeling pulsed sources. Problems with neutrons, photons, and electrons as either single particle or coupled particles can be calculated with MCNP. The physics of neutron and photon transport and interactions is modeled in detail using the latest available cross-section data. A rich collections of variance reduction features can greatly increase the efficiency of a calculation. MCNP is written in FORTRAN 77 and has been run on variety of computer systems from scientific workstations to supercomputers. The next production version of MCNP will include features such as continuous-energy electron transport and a multitasking option. Areas of ongoing research of interest to the well logging community include angle biasing, adaptive Monte Carlo, improved discrete ordinates capabilities, and discrete ordinates/Monte Carlo hybrid development. Los Alamos has requested approval by the Department of Energy to create a Radiation Transport Computational Facility under their User Facility Program to increase external interactions with industry, universities, and other government organizations. 21 refs.« less

Information Sources on U. S. Radio Regulations in the Law Library.

ERIC Educational Resources Information Center

Lockwood, James D.

An annotated bibliography gives the radio regulations in the U.S., using sources available in the University of Michigan Law Library as well as the University of Michigan Libraries. Information is applicable to other law, university and public libraries. Relevant material on television regulations is included. Listings cover federal agencies, card…

The Automated Instrumentation and Monitoring System (AIMS): Design and Architecture. 3.2

NASA Technical Reports Server (NTRS)

Yan, Jerry C.; Schmidt, Melisa; Schulbach, Cathy; Bailey, David (Technical Monitor)

1997-01-01

Whether a researcher is designing the 'next parallel programming paradigm', another 'scalable multiprocessor' or investigating resource allocation algorithms for multiprocessors, a facility that enables parallel program execution to be captured and displayed is invaluable. Careful analysis of such information can help computer and software architects to capture, and therefore, exploit behavioral variations among/within various parallel programs to take advantage of specific hardware characteristics. A software tool-set that facilitates performance evaluation of parallel applications on multiprocessors has been put together at NASA Ames Research Center under the sponsorship of NASA's High Performance Computing and Communications Program over the past five years. The Automated Instrumentation and Monitoring Systematic has three major software components: a source code instrumentor which automatically inserts active event recorders into program source code before compilation; a run-time performance monitoring library which collects performance data; and a visualization tool-set which reconstructs program execution based on the data collected. Besides being used as a prototype for developing new techniques for instrumenting, monitoring and presenting parallel program execution, AIMS is also being incorporated into the run-time environments of various hardware testbeds to evaluate their impact on user productivity. Currently, the execution of FORTRAN and C programs on the Intel Paragon and PALM workstations can be automatically instrumented and monitored. Performance data thus collected can be displayed graphically on various workstations. The process of performance tuning with AIMS will be illustrated using various NAB Parallel Benchmarks. This report includes a description of the internal architecture of AIMS and a listing of the source code.

Comparison of ENDF/B-VII.1 and JEFF-3.2 in VVER-1000 operational data calculation

NASA Astrophysics Data System (ADS)

Frybort, Jan

2017-09-01

Safe operation of a nuclear reactor requires an extensive calculational support. Operational data are determined by full-core calculations during the design phase of a fuel loading. Loading pattern and design of fuel assemblies are adjusted to meet safety requirements and optimize reactor operation. Nodal diffusion code ANDREA is used for this task in case of Czech VVER-1000 reactors. Nuclear data for this diffusion code are prepared regularly by lattice code HELIOS. These calculations are conducted in 2D on fuel assembly level. There is also possibility to calculate these macroscopic data by Monte-Carlo Serpent code. It can make use of alternative evaluated libraries. All calculations are affected by inherent uncertainties in nuclear data. It is useful to see results of full-core calculations based on two sets of diffusion data obtained by Serpent code calculations with ENDF/B-VII.1 and JEFF-3.2 nuclear data including also decay data library and fission yields data. The comparison is based directly on fuel assembly level macroscopic data and resulting operational data. This study illustrates effect of evaluated nuclear data library on full-core calculations of a large PWR reactor core. The level of difference which results exclusively from nuclear data selection can help to understand the level of inherent uncertainties of such full-core calculations.

Validation of light water reactor calculation methods and JEF-1-based data libraries by TRX and BAPL critical experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paratte, J.M.; Pelloni, S.; Grimm, P.

1991-04-01

This paper analyzes the capability of various code systems and JEF-1-based nuclear data libraries to compute light water reactor lattices by comparing calculations with results from thermal reactor benchmark experiments TRX and BAPL and with previously published values. With the JEF-1 evaluation, eigenvalues are generally well predicted within 8 mk (1 mk = 0.001) or less by all code systems, and all methods give reasonable results for the measured reaction rate ratios within, or not too far from, the experimental uncertainty.

Adagio 4.20 User’s Guide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spencer, Benjamin Whiting; Crane, Nathan K.; Heinstein, Martin W.

2011-03-01

Adagio is a Lagrangian, three-dimensional, implicit code for the analysis of solids and structures. It uses a multi-level iterative solver, which enables it to solve problems with large deformations, nonlinear material behavior, and contact. It also has a versatile library of continuum and structural elements, and an extensive library of material models. Adagio is written for parallel computing environments, and its solvers allow for scalable solutions of very large problems. Adagio uses the SIERRA Framework, which allows for coupling with other SIERRA mechanics codes. This document describes the functionality and input structure for Adagio.

36 CFR § 1200.7 - What are NARA logos and how are they used?

Code of Federal Regulations, 2013 CFR

2013-07-01

... Archival Research Catalog; ER11MY04.004 (6) The Archives Library Information Center; ER11MY04.005 (7) Presidential Libraries; ER11MY04.006 (8) Federal Register publications. (i) Electronic Code of Federal...

NELS 2.0 - A general system for enterprise wide information management

NASA Technical Reports Server (NTRS)

Smith, Stephanie L.

1993-01-01

NELS, the NASA Electronic Library System, is an information management tool for creating distributed repositories of documents, drawings, and code for use and reuse by the aerospace community. The NELS retrieval engine can load metadata and source files of full text objects, perform natural language queries to retrieve ranked objects, and create links to connect user interfaces. For flexibility, the NELS architecture has layered interfaces between the application program and the stored library information. The session manager provides the interface functions for development of NELS applications. The data manager is an interface between session manager and the structured data system. The center of the structured data system is the Wide Area Information Server. This system architecture provides access to information across heterogeneous platforms in a distributed environment. There are presently three user interfaces that connect to the NELS engine; an X-Windows interface, and ASCII interface and the Spatial Data Management System. This paper describes the design and operation of NELS as an information management tool and repository.

Phased Migration to Koha: Our Library's Experience

ERIC Educational Resources Information Center

Kohn, Karen; McCloy, Eric

2010-01-01

Landman Library is two-thirds of the way through a three-stage process of migrating to the Koha open-source integrated library system (http://koha-community.org). We are an academic library with roughly 143,000 volumes, six professional librarians, and three support staff. The migration to open source was driven by the desire to access our own…

Evaluating One-Shot Library Sessions: Impact on the Quality and Diversity of Student Source Use

ERIC Educational Resources Information Center

Howard, Kristina; Nicholas, Thomas; Hayes, Tish; Appelt, Christopher W.

2014-01-01

This article examines the presumption that library research workshops will increase the quality, quantity and diversity of sources students use. This study compares bibliographies of research papers written by freshman composition students who received a library research session to those of students who did not receive any library instruction. Our…

GAME: GAlaxy Machine learning for Emission lines

NASA Astrophysics Data System (ADS)

Ucci, G.; Ferrara, A.; Pallottini, A.; Gallerani, S.

2018-06-01

We present an updated, optimized version of GAME (GAlaxy Machine learning for Emission lines), a code designed to infer key interstellar medium physical properties from emission line intensities of ultraviolet /optical/far-infrared galaxy spectra. The improvements concern (a) an enlarged spectral library including Pop III stars, (b) the inclusion of spectral noise in the training procedure, and (c) an accurate evaluation of uncertainties. We extensively validate the optimized code and compare its performance against empirical methods and other available emission line codes (PYQZ and HII-CHI-MISTRY) on a sample of 62 SDSS stacked galaxy spectra and 75 observed HII regions. Very good agreement is found for metallicity. However, ionization parameters derived by GAME tend to be higher. We show that this is due to the use of too limited libraries in the other codes. The main advantages of GAME are the simultaneous use of all the measured spectral lines and the extremely short computational times. We finally discuss the code potential and limitations.

Global magnetosphere simulations using constrained-transport Hall-MHD with CWENO reconstruction

NASA Astrophysics Data System (ADS)

Lin, L.; Germaschewski, K.; Maynard, K. M.; Abbott, S.; Bhattacharjee, A.; Raeder, J.

2013-12-01

We present a new CWENO (Centrally-Weighted Essentially Non-Oscillatory) reconstruction based MHD solver for the OpenGGCM global magnetosphere code. The solver was built using libMRC, a library for creating efficient parallel PDE solvers on structured grids. The use of libMRC gives us access to its core functionality of providing an automated code generation framework which takes a user provided PDE right hand side in symbolic form to generate an efficient, computer architecture specific, parallel code. libMRC also supports block-structured adaptive mesh refinement and implicit-time stepping through integration with the PETSc library. We validate the new CWENO Hall-MHD solver against existing solvers both in standard test problems as well as in global magnetosphere simulations.

Distributed databases for materials study of thermo-kinetic properties

NASA Astrophysics Data System (ADS)

Toher, Cormac

2015-03-01

High-throughput computational materials science provides researchers with the opportunity to rapidly generate large databases of materials properties. To rapidly add thermal properties to the AFLOWLIB consortium and Materials Project repositories, we have implemented an automated quasi-harmonic Debye model, the Automatic GIBBS Library (AGL). This enables us to screen thousands of materials for thermal conductivity, bulk modulus, thermal expansion and related properties. The search and sort functions of the online database can then be used to identify suitable materials for more in-depth study using more precise computational or experimental techniques. AFLOW-AGL source code is public domain and will soon be released within the GNU-GPL license.

SU-F-T-12: Monte Carlo Dosimetry of the 60Co Bebig High Dose Rate Source for Brachytherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campos, L T; Almeida, C E V de

Purpose: The purpose of this work is to obtain the dosimetry parameters in accordance with the AAPM TG-43U1 formalism with Monte Carlo calculations regarding the BEBIG 60Co high-dose-rate brachytherapy. The geometric design and material details of the source was provided by the manufacturer and was used to define the Monte Carlo geometry. Methods: The dosimetry studies included the calculation of the air kerma strength Sk, collision kerma in water along the transverse axis with an unbounded phantom, dose rate constant and radial dose function. The Monte Carlo code system that was used was EGSnrc with a new cavity code, whichmore » is a part of EGS++ that allows calculating the radial dose function around the source. The XCOM photon cross-section library was used. Variance reduction techniques were used to speed up the calculation and to considerably reduce the computer time. To obtain the dose rate distributions of the source in an unbounded liquid water phantom, the source was immersed at the center of a cube phantom of 100 cm3. Results: The obtained dose rate constant for the BEBIG 60Co source was 1.108±0.001 cGyh-1U-1, which is consistent with the values in the literature. The radial dose functions were compared with the values of the consensus data set in the literature, and they are consistent with the published data for this energy range. Conclusion: The dose rate constant is consistent with the results of Granero et al. and Selvam and Bhola within 1%. Dose rate data are compared to GEANT4 and DORZnrc Monte Carlo code. However, the radial dose function is different by up to 10% for the points that are notably near the source on the transversal axis because of the high-energy photons from 60Co, which causes an electronic disequilibrium at the interface between the source capsule and the liquid water for distances up to 1 cm.« less

High-Energy Activation Simulation Coupling TENDL and SPACS with FISPACT-II

NASA Astrophysics Data System (ADS)

Fleming, Michael; Sublet, Jean-Christophe; Gilbert, Mark

2018-06-01

To address the needs of activation-transmutation simulation in incident-particle fields with energies above a few hundred MeV, the FISPACT-II code has been extended to splice TENDL standard ENDF-6 nuclear data with extended nuclear data forms. The JENDL-2007/HE and HEAD-2009 libraries were processed for FISPACT-II and used to demonstrate the capabilities of the new code version. Tests of the libraries and comparisons against both experimental yield data and the most recent intra-nuclear cascade model results demonstrate that there is need for improved nuclear data libraries up to and above 1 GeV. Simulations on lead targets show that important radionuclides, such as 148Gd, can vary by more than an order of magnitude where more advanced models find agreement within the experimental uncertainties.

A look at scalable dense linear algebra libraries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dongarra, J.J.; Van de Geijn, R.A.; Walker, D.W.

1992-01-01

We discuss the essential design features of a library of scalable software for performing dense linear algebra computations on distributed memory concurrent computers. The square block scattered decomposition is proposed as a flexible and general-purpose way of decomposing most, if not all, dense matrix problems. An object- oriented interface to the library permits more portable applications to be written, and is easy to learn and use, since details of the parallel implementation are hidden from the user. Experiments on the Intel Touchstone Delta system with a prototype code that uses the square block scattered decomposition to perform LU factorization aremore » presented and analyzed. It was found that the code was both scalable and efficient, performing at about 14 GFLOPS (double precision) for the largest problem considered.« less

A look at scalable dense linear algebra libraries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dongarra, J.J.; Van de Geijn, R.A.; Walker, D.W.

1992-08-01

We discuss the essential design features of a library of scalable software for performing dense linear algebra computations on distributed memory concurrent computers. The square block scattered decomposition is proposed as a flexible and general-purpose way of decomposing most, if not all, dense matrix problems. An object- oriented interface to the library permits more portable applications to be written, and is easy to learn and use, since details of the parallel implementation are hidden from the user. Experiments on the Intel Touchstone Delta system with a prototype code that uses the square block scattered decomposition to perform LU factorization aremore » presented and analyzed. It was found that the code was both scalable and efficient, performing at about 14 GFLOPS (double precision) for the largest problem considered.« less

Kiwi: An Evaluated Library of Uncertainties in Nuclear Data and Package for Nuclear Sensitivity Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pruet, J

2007-06-23

This report describes Kiwi, a program developed at Livermore to enable mature studies of the relation between imperfectly known nuclear physics and uncertainties in simulations of complicated systems. Kiwi includes a library of evaluated nuclear data uncertainties, tools for modifying data according to these uncertainties, and a simple interface for generating processed data used by transport codes. As well, Kiwi provides access to calculations of k eigenvalues for critical assemblies. This allows the user to check implications of data modifications against integral experiments for multiplying systems. Kiwi is written in python. The uncertainty library has the same format and directorymore » structure as the native ENDL used at Livermore. Calculations for critical assemblies rely on deterministic and Monte Carlo codes developed by B division.« less

Rapid development of medical imaging tools with open-source libraries.

PubMed

Caban, Jesus J; Joshi, Alark; Nagy, Paul

2007-11-01

Rapid prototyping is an important element in researching new imaging analysis techniques and developing custom medical applications. In the last ten years, the open source community and the number of open source libraries and freely available frameworks for biomedical research have grown significantly. What they offer are now considered standards in medical image analysis, computer-aided diagnosis, and medical visualization. A cursory review of the peer-reviewed literature in imaging informatics (indeed, in almost any information technology-dependent scientific discipline) indicates the current reliance on open source libraries to accelerate development and validation of processes and techniques. In this survey paper, we review and compare a few of the most successful open source libraries and frameworks for medical application development. Our dual intentions are to provide evidence that these approaches already constitute a vital and essential part of medical image analysis, diagnosis, and visualization and to motivate the reader to use open source libraries and software for rapid prototyping of medical applications and tools.

Faunus: An object oriented framework for molecular simulation

PubMed Central

Lund, Mikael; Trulsson, Martin; Persson, Björn

2008-01-01

Background We present a C++ class library for Monte Carlo simulation of molecular systems, including proteins in solution. The design is generic and highly modular, enabling multiple developers to easily implement additional features. The statistical mechanical methods are documented by extensive use of code comments that – subsequently – are collected to automatically build a web-based manual. Results We show how an object oriented design can be used to create an intuitively appealing coding framework for molecular simulation. This is exemplified in a minimalistic C++ program that can calculate protein protonation states. We further discuss performance issues related to high level coding abstraction. Conclusion C++ and the Standard Template Library (STL) provide a high-performance platform for generic molecular modeling. Automatic generation of code documentation from inline comments has proven particularly useful in that no separate manual needs to be maintained. PMID:18241331

Toward an automated parallel computing environment for geosciences

NASA Astrophysics Data System (ADS)

Zhang, Huai; Liu, Mian; Shi, Yaolin; Yuen, David A.; Yan, Zhenzhen; Liang, Guoping

2007-08-01

Software for geodynamic modeling has not kept up with the fast growing computing hardware and network resources. In the past decade supercomputing power has become available to most researchers in the form of affordable Beowulf clusters and other parallel computer platforms. However, to take full advantage of such computing power requires developing parallel algorithms and associated software, a task that is often too daunting for geoscience modelers whose main expertise is in geosciences. We introduce here an automated parallel computing environment built on open-source algorithms and libraries. Users interact with this computing environment by specifying the partial differential equations, solvers, and model-specific properties using an English-like modeling language in the input files. The system then automatically generates the finite element codes that can be run on distributed or shared memory parallel machines. This system is dynamic and flexible, allowing users to address different problems in geosciences. It is capable of providing web-based services, enabling users to generate source codes online. This unique feature will facilitate high-performance computing to be integrated with distributed data grids in the emerging cyber-infrastructures for geosciences. In this paper we discuss the principles of this automated modeling environment and provide examples to demonstrate its versatility.

A Guide for Finding Biographical Sources.

ERIC Educational Resources Information Center

Huang, Samuel T., Comp.

Intended to assist library users in finding biographical sources in various disciplines, this compilation lists selective biographical sources which are available in the Northern Illinois University Libraries. The compilation is divided into four major areas: indexes to biographies, sources of information on living persons, sources of information…

Automatic Publishing of Library Bulletins.

ERIC Educational Resources Information Center

Inbal, Moshe

1980-01-01

Describes the use of a computer to publish library bulletins that list recent accessions of technical reports according to the subject classification scheme of NTIS/SRIM (National Technical Information Service's Scientific Reports in Microfiche). The codes file, the four computer program functions, and costs/economy are discussed. (JD)

Lessons learned from a pilot implementation of the UMLS information sources map.

PubMed

Miller, P L; Frawley, S J; Wright, L; Roderer, N K; Powsner, S M

1995-01-01

To explore the software design issues involved in implementing an operational information sources map (ISM) knowledge base (KB) and system of navigational tools that can help medical users access network-based information sources relevant to a biomedical question. A pilot biomedical ISM KB and associated client-server software (ISM/Explorer) have been developed to help students, clinicians, researchers, and staff access network-based information sources, as part of the National Library of Medicine's (NLM) multi-institutional Unified Medical Language System (UMLS) project. The system allows the user to specify and constrain a search for a biomedical question of interest. The system then returns a list of sources matching the search. At this point the user may request 1) further information about a source, 2) that the list of sources be regrouped by different criteria to allow the user to get a better overall appreciation of the set of retrieved sources as a whole, or 3) automatic connection to a source. The pilot system operates in client-server mode and currently contains coded information for 121 sources. It is in routine use from approximately 40 workstations at the Yale School of Medicine. The lessons that have been learned are that: 1) it is important to make access to different versions of a source as seamless as possible, 2) achieving seamless, cross-platform access to heterogeneous sources is difficult, 3) significant differences exist between coding the subject content of an electronic information resource versus that of an article or a book, 4) customizing the ISM to multiple institutions entails significant complexities, and 5) there are many design trade-offs between specifying searches and viewing sets of retrieved sources that must be taken into consideration. An ISM KB and navigational tools have been constructed. In the process, much has been learned about the complexities of development and evaluation in this new environment, which are different from those for Gopher, wide area information servers (WAIS), World-Wide-Web (WWW), and MOSAIC resources.

S2PLOT: Three-dimensional (3D) Plotting Library

NASA Astrophysics Data System (ADS)

Barnes, D. G.; Fluke, C. J.; Bourke, P. D.; Parry, O. T.

2011-03-01

We present a new, three-dimensional (3D) plotting library with advanced features, and support for standard and enhanced display devices. The library - S2PLOT - is written in C and can be used by C, C++ and FORTRAN programs on GNU/Linux and Apple/OSX systems. S2PLOT draws objects in a 3D (x,y,z) Cartesian space and the user interactively controls how this space is rendered at run time. With a PGPLOT inspired interface, S2PLOT provides astronomers with elegant techniques for displaying and exploring 3D data sets directly from their program code, and the potential to use stereoscopic and dome display devices. The S2PLOT architecture supports dynamic geometry and can be used to plot time-evolving data sets, such as might be produced by simulation codes. In this paper, we introduce S2PLOT to the astronomical community, describe its potential applications, and present some example uses of the library.

An Advanced, Three-Dimensional Plotting Library for Astronomy

NASA Astrophysics Data System (ADS)

Barnes, David G.; Fluke, Christopher J.; Bourke, Paul D.; Parry, Owen T.

2006-07-01

We present a new, three-dimensional (3D) plotting library with advanced features, and support for standard and enhanced display devices. The library - s2plot - is written in c and can be used by c, c++, and fortran programs on GNU/Linux and Apple/OSX systems. s2plot draws objects in a 3D (x,y,z) Cartesian space and the user interactively controls how this space is rendered at run time. With a pgplot-inspired interface, s2plot provides astronomers with elegant techniques for displaying and exploring 3D data sets directly from their program code, and the potential to use stereoscopic and dome display devices. The s2plot architecture supports dynamic geometry and can be used to plot time-evolving data sets, such as might be produced by simulation codes. In this paper, we introduce s2plot to the astronomical community, describe its potential applications, and present some example uses of the library.

HDF-EOS 2 and HDF-EOS 5 Compatibility Library

NASA Technical Reports Server (NTRS)

Ullman, Richard; Bane, Bob; Yang, Jingli

2008-01-01

The HDF-EOS 2 and HDF-EOS 5 Compatibility Library contains C-language functions that provide uniform access to HDF-EOS 2 and HDF-EOS 5 files through one set of application programming interface (API) calls. ("HDFEOS 2" and "HDF-EOS 5" are defined in the immediately preceding article.) Without this library, differences between the APIs of HDF-EOS 2 and HDF-EOS 5 would necessitate writing of different programs to cover HDF-EOS 2 and HDF-EOS 5. The API associated with this library is denoted "he25." For nearly every HDF-EOS 5 API call, there is a corresponding he25 API call. If a file in question is in the HDF-EOS 5 format, the code reverts to the corresponding HDF-EOS 5 call; if the file is in the HDF-EOS 2 format, the code translates the arguments to HDF-EOS 2 equivalents (if necessary), calls the HDFEOS 2 call, and retranslates the results back to HDF-EOS 5 (if necessary).

A new telescope control software for the Mayall 4-meter telescope

NASA Astrophysics Data System (ADS)

Abareshi, Behzad; Marshall, Robert; Gott, Shelby; Sprayberry, David; Cantarutti, Rolando; Joyce, Dick; Williams, Doug; Probst, Ronald; Reetz, Kristin; Paat, Anthony; Butler, Karen; Soto, Christian; Dey, Arjun; Summers, David

2016-07-01

The Mayall 4-meter telescope recently went through a major modernization of its telescope control system in preparation for DESI. We describe MPK (Mayall Pointing Kernel), our new software for telescope control. MPK outputs a 20Hz position-based trajectory with a velocity component, which feeds into Mayall's new servo system over a socket. We wrote a simple yet realistic servo simulator that let us develop MPK mostly without access to real hardware, and also lets us provide other teams with a Mayall simulator as test bed for development of new instruments. MPK has a small core comprised of prioritized, soft real-time threads. Access to the core's services is via MPK's main thread, a complete, interactive Tcl/Tk shell, which gives us the power and flexibility of a scripting language to add any other features, from GUIs, to modules for interaction with critical subsystems like dome or guider, to an API for networked clients of a new instrument (e.g., DESI). MPK is designed for long term maintainability: it runs on a stock computer and Linux OS, and uses only standard, open source libraries, except for commercial software that comes with source code in ANSI C/C++. We discuss the technical details of how MPK combines the Reflexxes motion library with the TCSpk/TPK pointing library to generically handle any motion requests, from slews to offsets to sidereal or non-sidereal tracking. We show how MPK calculates when the servos have reached a steady state. We also discuss our TPOINT modeling strategy and report performance results.

CADNA_C: A version of CADNA for use with C or C++ programs

NASA Astrophysics Data System (ADS)

Lamotte, Jean-Luc; Chesneaux, Jean-Marie; Jézéquel, Fabienne

2010-11-01

The CADNA library enables one to estimate round-off error propagation using a probabilistic approach. The CADNA_C version enables this estimation in C or C++ programs, while the previous version had been developed for Fortran programs. The CADNA_C version has the same features as the previous one: with CADNA the numerical quality of any simulation program can be controlled. Furthermore by detecting all the instabilities which may occur at run time, a numerical debugging of the user code can be performed. CADNA provides new numerical types on which round-off errors can be estimated. Slight modifications are required to control a code with CADNA, mainly changes in variable declarations, input and output. New version program summaryProgram title: CADNA_C Catalogue identifier: AEGQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 60 075 No. of bytes in distributed program, including test data, etc.: 710 781 Distribution format: tar.gz Programming language: C++ Computer: PC running LINUX with an i686 or an ia64 processor, UNIX workstations including SUN, IBM Operating system: LINUX, UNIX Classification: 6.5 Catalogue identifier of previous version: AEAT_v1_0 Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 933 Does the new version supersede the previous version?: No Nature of problem: A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Solution method: The CADNA library [1-3] implements Discrete Stochastic Arithmetic [4,5] which is based on a probabilistic model of round-off errors. The program is run several times with a random rounding mode generating different results each time. From this set of results, CADNA estimates the number of exact significant digits in the result that would have been computed with standard floating-point arithmetic. Reasons for new version: The previous version (AEAT_v1_0) enables the estimation of round-off error propagation in Fortran programs [2]. The new version has been developed to enable this estimation in C or C++ programs. Summary of revisions: The CADNA_C source code consists of one assembly language file (cadna_rounding.s) and twenty-three C++ language files (including three header files). cadna_rounding.s is a symbolic link to the assembly file corresponding to the processor and the C++ compiler used. This assembly file contains routines which are frequently called in the CADNA_C C++ files to change the rounding mode. The C++ language files contain the definition of the stochastic types on which the control of accuracy can be performed, CADNA_C specific functions (for instance to enable or disable the detection of numerical instabilities), the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. As a remark, on 64-bit processors, the mathematical library associated with the GNU C++ compiler may provide incorrect results or generate severe bugs with rounding towards -∞ and +∞, which the random rounding mode is based on. Therefore, if CADNA_C is used on a 64-bit processor with the GNU C++ compiler, mathematical functions are computed with rounding to the nearest, otherwise they are computed with the random rounding mode. It must be pointed out that the knowledge of the accuracy of the argument of a mathematical function is never lost. Additional comments: In the library archive, users are advised to read the INSTALL file first. The doc directory contains a user guide named ug.cadna.pdf and a reference guide named, ref_cadna.pdf. The user guide shows how to control the numerical accuracy of a program using CADNA, provides installation instructions and describes test runs.The reference guide briefly describes each function of the library. The source code (which consists of C++ and assembly files) is located in the src directory. The examples directory contains seven test runs which illustrate the use of the CADNA library and the benefits of Discrete Stochastic Arithmetic. Running time: The version of a code which uses CADNA runs at least three times slower than its floating-point version. This cost depends on the computer architecture and can be higher if the detection of numerical instabilities is enabled. In this case, the cost may be related to the number of instabilities detected.

The fast neutron fluence and the activation detector activity calculations using the effective source method and the adjoint function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hep, J.; Konecna, A.; Krysl, V.

2011-07-01

This paper describes the application of effective source in forward calculations and the adjoint method to the solution of fast neutron fluence and activation detector activities in the reactor pressure vessel (RPV) and RPV cavity of a VVER-440 reactor. Its objective is the demonstration of both methods on a practical task. The effective source method applies the Boltzmann transport operator to time integrated source data in order to obtain neutron fluence and detector activities. By weighting the source data by time dependent decay of the detector activity, the result of the calculation is the detector activity. Alternatively, if the weightingmore » is uniform with respect to time, the result is the fluence. The approach works because of the inherent linearity of radiation transport in non-multiplying time-invariant media. Integrated in this way, the source data are referred to as the effective source. The effective source in the forward calculations method thereby enables the analyst to replace numerous intensive transport calculations with a single transport calculation in which the time dependence and magnitude of the source are correctly represented. In this work, the effective source method has been expanded slightly in the following way: neutron source data were performed with few group method calculation using the active core calculation code MOBY-DICK. The follow-up neutron transport calculation was performed using the neutron transport code TORT to perform multigroup calculations. For comparison, an alternative method of calculation has been used based upon adjoint functions of the Boltzmann transport equation. Calculation of the three-dimensional (3-D) adjoint function for each required computational outcome has been obtained using the deterministic code TORT and the cross section library BGL440. Adjoint functions appropriate to the required fast neutron flux density and neutron reaction rates have been calculated for several significant points within the RPV and RPV cavity of the VVER-440 reacto rand located axially at the position of maximum power and at the position of the weld. Both of these methods (the effective source and the adjoint function) are briefly described in the present paper. The paper also describes their application to the solution of fast neutron fluence and detectors activities for the VVER-440 reactor. (authors)« less

Charting a Course through CORAL: Texas A&M University Libraries' Experience Implementing an Open-Source Electronic Resources Management System

ERIC Educational Resources Information Center

Hartnett, Eric; Beh, Eugenia; Resnick, Taryn; Ugaz, Ana; Tabacaru, Simona

2013-01-01

In 2010, after two previous unsuccessful attempts at electronic resources management system (ERMS) implementation, Texas A&M University (TAMU) Libraries set out once again to find an ERMS that would fit its needs. After surveying the field, TAMU Libraries selected the University of Notre Dame Hesburgh Libraries-developed, open-source ERMS,…

A novel process of viral vector barcoding and library preparation enables high-diversity library generation and recombination-free paired-end sequencing

PubMed Central

Davidsson, Marcus; Diaz-Fernandez, Paula; Schwich, Oliver D.; Torroba, Marcos; Wang, Gang; Björklund, Tomas

2016-01-01

Detailed characterization and mapping of oligonucleotide function in vivo is generally a very time consuming effort that only allows for hypothesis driven subsampling of the full sequence to be analysed. Recent advances in deep sequencing together with highly efficient parallel oligonucleotide synthesis and cloning techniques have, however, opened up for entirely new ways to map genetic function in vivo. Here we present a novel, optimized protocol for the generation of universally applicable, barcode labelled, plasmid libraries. The libraries are designed to enable the production of viral vector preparations assessing coding or non-coding RNA function in vivo. When generating high diversity libraries, it is a challenge to achieve efficient cloning, unambiguous barcoding and detailed characterization using low-cost sequencing technologies. With the presented protocol, diversity of above 3 million uniquely barcoded adeno-associated viral (AAV) plasmids can be achieved in a single reaction through a process achievable in any molecular biology laboratory. This approach opens up for a multitude of in vivo assessments from the evaluation of enhancer and promoter regions to the optimization of genome editing. The generated plasmid libraries are also useful for validation of sequencing clustering algorithms and we here validate the newly presented message passing clustering process named Starcode. PMID:27874090

Health sciences librarians' awareness and assessment of the Medical Library Association Code of Ethics for Health Sciences Librarianship: the results of a membership survey.

PubMed

Byrd, Gary D; Devine, Patricia J; Corcoran, Kate E

2014-10-01

The Medical Library Association (MLA) Board of Directors and president charged an Ethical Awareness Task Force and recommended a survey to determine MLA members' awareness of and opinions about the current Code of Ethics for Health Sciences Librarianship. THE TASK FORCE AND MLA STAFF CRAFTED A SURVEY TO DETERMINE: (1) awareness of the MLA code and its provisions, (2) use of the MLA code to resolve professional ethical issues, (3) consultation of other ethical codes or guides, (4) views regarding the relative importance of the eleven MLA code statements, (5) challenges experienced in following any MLA code provisions, and (6) ethical problems not clearly addressed by the code. Over 500 members responded (similar to previous MLA surveys), and while most were aware of the code, over 30% could not remember when they had last read or thought about it, and nearly half had also referred to other codes or guidelines. The large majority thought that: (1) all code statements were equally important, (2) none were particularly difficult or challenging to follow, and (3) the code covered every ethical challenge encountered in their professional work. Comments provided by respondents who disagreed with the majority views suggest that the MLA code could usefully include a supplementary guide with practical advice on how to reason through a number of ethically challenging situations that are typically encountered by health sciences librarians.

Health sciences librarians' awareness and assessment of the Medical Library Association Code of Ethics for Health Sciences Librarianship: the results of a membership survey

PubMed Central

Byrd, Gary D.; Devine, Patricia J.; Corcoran, Kate E.

2014-01-01

Objective: The Medical Library Association (MLA) Board of Directors and president charged an Ethical Awareness Task Force and recommended a survey to determine MLA members' awareness of and opinions about the current Code of Ethics for Health Sciences Librarianship. Methods: The task force and MLA staff crafted a survey to determine: (1) awareness of the MLA code and its provisions, (2) use of the MLA code to resolve professional ethical issues, (3) consultation of other ethical codes or guides, (4) views regarding the relative importance of the eleven MLA code statements, (5) challenges experienced in following any MLA code provisions, and (6) ethical problems not clearly addressed by the code. Results: Over 500 members responded (similar to previous MLA surveys), and while most were aware of the code, over 30% could not remember when they had last read or thought about it, and nearly half had also referred to other codes or guidelines. The large majority thought that: (1) all code statements were equally important, (2) none were particularly difficult or challenging to follow, and (3) the code covered every ethical challenge encountered in their professional work. Implications: Comments provided by respondents who disagreed with the majority views suggest that the MLA code could usefully include a supplementary guide with practical advice on how to reason through a number of ethically challenging situations that are typically encountered by health sciences librarians. PMID:25349544

Comparative study of Monte Carlo particle transport code PHITS and nuclear data processing code NJOY for recoil cross section spectra under neutron irradiation

NASA Astrophysics Data System (ADS)

Iwamoto, Yosuke; Ogawa, Tatsuhiko

2017-04-01

Because primary knock-on atoms (PKAs) create point defects and clusters in materials that are irradiated with neutrons, it is important to validate the calculations of recoil cross section spectra that are used to estimate radiation damage in materials. Here, the recoil cross section spectra of fission- and fusion-relevant materials were calculated using the Event Generator Mode (EGM) of the Particle and Heavy Ion Transport code System (PHITS) and also using the data processing code NJOY2012 with the nuclear data libraries TENDL2015, ENDF/BVII.1, and JEFF3.2. The heating number, which is the integral of the recoil cross section spectra, was also calculated using PHITS-EGM and compared with data extracted from the ACE files of TENDL2015, ENDF/BVII.1, and JENDL4.0. In general, only a small difference was found between the PKA spectra of PHITS + TENDL2015 and NJOY + TENDL2015. From analyzing the recoil cross section spectra extracted from the nuclear data libraries using NJOY2012, we found that the recoil cross section spectra were incorrect for 72Ge, 75As, 89Y, and 109Ag in the ENDF/B-VII.1 library, and for 90Zr and 55Mn in the JEFF3.2 library. From analyzing the heating number, we found that the data extracted from the ACE file of TENDL2015 for all nuclides were problematic in the neutron capture region because of incorrect data regarding the emitted gamma energy. However, PHITS + TENDL2015 can calculate PKA spectra and heating numbers correctly.

JEFF-3.1, ENDF/B-VII and JENDL-3.3 Critical Assemblies Benchmarking With the Monte Carlo Code TRIPOLI

NASA Astrophysics Data System (ADS)

Sublet, Jean-Christophe

2008-02-01

ENDF/B-VII.0, the first release of the ENDF/B-VII nuclear data library, was formally released in December 2006. Prior to this event the European JEFF-3.1 nuclear data library was distributed in April 2005, while the Japanese JENDL-3.3 library has been available since 2002. The recent releases of these neutron transport libraries and special purpose files, the updates of the processing tools and the significant progress in computer power and potency, allow today far better leaner Monte Carlo code and pointwise library integration leading to enhanced benchmarking studies. A TRIPOLI-4.4 critical assembly suite has been set up as a collection of 86 benchmarks taken principally from the International Handbook of Evaluated Criticality Benchmarks Experiments (2006 Edition). It contains cases for a variety of U and Pu fuels and systems, ranging from fast to deep thermal solutions and assemblies. It covers cases with a variety of moderators, reflectors, absorbers, spectra and geometries. The results presented show that while the most recent library ENDF/B-VII.0, which benefited from the timely development of JENDL-3.3 and JEFF-3.1, produces better overall results, it suggest clearly also that improvements are still needed. This is true in particular in Light Water Reactor applications for thermal and epithermal plutonium data for all libraries and fast uranium data for JEFF-3.1 and JENDL-3.3. It is also true to state that other domains, in which Monte Carlo code are been used, such as astrophysics, fusion, high-energy or medical, radiation transport in general benefit notably from such enhanced libraries. It is particularly noticeable in term of the number of isotopes, materials available, the overall quality of the data and the much broader energy range for which evaluated (as opposed to modeled) data are available, spanning from meV to hundreds of MeV. In pointing out the impact of the different nuclear data at the library but also the isotopic levels one could not help noticing the importance and difference of the compensating effects that result from their single usage. Library differences are still important but tend to diminish due to the ever increasing and beneficial worldwide collaboration in the field of nuclear data measurement and evaluations.

CRISPR library designer (CLD): software for multispecies design of single guide RNA libraries.

PubMed

Heigwer, Florian; Zhan, Tianzuo; Breinig, Marco; Winter, Jan; Brügemann, Dirk; Leible, Svenja; Boutros, Michael

2016-03-24

Genetic screens using CRISPR/Cas9 are a powerful method for the functional analysis of genomes. Here we describe CRISPR library designer (CLD), an integrated bioinformatics application for the design of custom single guide RNA (sgRNA) libraries for all organisms with annotated genomes. CLD is suitable for the design of libraries using modified CRISPR enzymes and targeting non-coding regions. To demonstrate its utility, we perform a pooled screen for modulators of the TNF-related apoptosis inducing ligand (TRAIL) pathway using a custom library of 12,471 sgRNAs. CLD predicts a high fraction of functional sgRNAs and is publicly available at https://github.com/boutroslab/cld.

Designing and developing portable large-scale JavaScript web applications within the Experiment Dashboard framework

NASA Astrophysics Data System (ADS)

Andreeva, J.; Dzhunov, I.; Karavakis, E.; Kokoszkiewicz, L.; Nowotka, M.; Saiz, P.; Tuckett, D.

2012-12-01

Improvements in web browser performance and web standards compliance, as well as the availability of comprehensive JavaScript libraries, provides an opportunity to develop functionally rich yet intuitive web applications that allow users to access, render and analyse data in novel ways. However, the development of such large-scale JavaScript web applications presents new challenges, in particular with regard to code sustainability and team-based work. We present an approach that meets the challenges of large-scale JavaScript web application design and development, including client-side model-view-controller architecture, design patterns, and JavaScript libraries. Furthermore, we show how the approach leads naturally to the encapsulation of the data source as a web API, allowing applications to be easily ported to new data sources. The Experiment Dashboard framework is used for the development of applications for monitoring the distributed computing activities of virtual organisations on the Worldwide LHC Computing Grid. We demonstrate the benefits of the approach for large-scale JavaScript web applications in this context by examining the design of several Experiment Dashboard applications for data processing, data transfer and site status monitoring, and by showing how they have been ported for different virtual organisations and technologies.

A comparative analysis of moral principles and behavioral norms in eight ethical codes relevant to health sciences librarianship, medical informatics, and the health professions.

PubMed

Byrd, Gary D; Winkelstein, Peter

2014-10-01

Based on the authors' shared interest in the interprofessional challenges surrounding health information management, this study explores the degree to which librarians, informatics professionals, and core health professionals in medicine, nursing, and public health share common ethical behavior norms grounded in moral principles. Using the "Principlism" framework from a widely cited textbook of biomedical ethics, the authors analyze the statements in the ethical codes for associations of librarians (Medical Library Association [MLA], American Library Association, and Special Libraries Association), informatics professionals (American Medical Informatics Association [AMIA] and American Health Information Management Association), and core health professionals (American Medical Association, American Nurses Association, and American Public Health Association). This analysis focuses on whether and how the statements in these eight codes specify core moral norms (Autonomy, Beneficence, Non-Maleficence, and Justice), core behavioral norms (Veracity, Privacy, Confidentiality, and Fidelity), and other norms that are empirically derived from the code statements. These eight ethical codes share a large number of common behavioral norms based most frequently on the principle of Beneficence, then on Autonomy and Justice, but rarely on Non-Maleficence. The MLA and AMIA codes share the largest number of common behavioral norms, and these two associations also share many norms with the other six associations. The shared core of behavioral norms among these professions, all grounded in core moral principles, point to many opportunities for building effective interprofessional communication and collaboration regarding the development, management, and use of health information resources and technologies.

A comparative analysis of moral principles and behavioral norms in eight ethical codes relevant to health sciences librarianship, medical informatics, and the health professions

PubMed Central

Byrd, Gary D.; Winkelstein, Peter

2014-01-01

Objective: Based on the authors' shared interest in the interprofessional challenges surrounding health information management, this study explores the degree to which librarians, informatics professionals, and core health professionals in medicine, nursing, and public health share common ethical behavior norms grounded in moral principles. Methods: Using the “Principlism” framework from a widely cited textbook of biomedical ethics, the authors analyze the statements in the ethical codes for associations of librarians (Medical Library Association [MLA], American Library Association, and Special Libraries Association), informatics professionals (American Medical Informatics Association [AMIA] and American Health Information Management Association), and core health professionals (American Medical Association, American Nurses Association, and American Public Health Association). This analysis focuses on whether and how the statements in these eight codes specify core moral norms (Autonomy, Beneficence, Non-Maleficence, and Justice), core behavioral norms (Veracity, Privacy, Confidentiality, and Fidelity), and other norms that are empirically derived from the code statements. Results: These eight ethical codes share a large number of common behavioral norms based most frequently on the principle of Beneficence, then on Autonomy and Justice, but rarely on Non-Maleficence. The MLA and AMIA codes share the largest number of common behavioral norms, and these two associations also share many norms with the other six associations. Implications: The shared core of behavioral norms among these professions, all grounded in core moral principles, point to many opportunities for building effective interprofessional communication and collaboration regarding the development, management, and use of health information resources and technologies. PMID:25349543

Realistic Library Research Methods: Bibliographic Sources Annotated.

ERIC Educational Resources Information Center

Kushon, Susan G.; Wells, Bernice

This guide gives an overview of basic library research methods with emphasis upon developing an understanding of library organization and professional services. Commonly used bibliographic techniques are described for various published and unpublished, print and nonprint materials. Standard reference sources (bibliographies, encyclopedias, annual…

Multi-agent modelling framework for water, energy and other resource networks

NASA Astrophysics Data System (ADS)

Knox, S.; Selby, P. D.; Meier, P.; Harou, J. J.; Yoon, J.; Lachaut, T.; Klassert, C. J. A.; Avisse, N.; Mohamed, K.; Tomlinson, J.; Khadem, M.; Tilmant, A.; Gorelick, S.

2015-12-01

Bespoke modelling tools are often needed when planning future engineered interventions in the context of various climate, socio-economic and geopolitical futures. Such tools can help improve system operating policies or assess infrastructure upgrades and their risks. A frequently used approach is to simulate and/or optimise the impact of interventions in engineered systems. Modelling complex infrastructure systems can involve incorporating multiple aspects into a single model, for example physical, economic and political. This presents the challenge of combining research from diverse areas into a single system effectively. We present the Pynsim 'Python Network Simulator' framework, a library for building simulation models capable of representing, the physical, institutional and economic aspects of an engineered resources system. Pynsim is an open source, object oriented code aiming to promote integration of different modelling processes through a single code library. We present two case studies that demonstrate important features of Pynsim's design. The first is a large interdisciplinary project of a national water system in the Middle East with modellers from fields including water resources, economics, hydrology and geography each considering different facets of a multi agent system. It includes: modelling water supply and demand for households and farms; a water tanker market with transfer of water between farms and households, and policy decisions made by government institutions at district, national and international level. This study demonstrates that a well-structured library of code can provide a hub for development and act as a catalyst for integrating models. The second focuses on optimising the location of new run-of-river hydropower plants. Using a multi-objective evolutionary algorithm, this study analyses different network configurations to identify the optimal placement of new power plants within a river network. This demonstrates that Pynsim can be used to evaluate a multitude of topologies for identifying the optimal location of infrastructure investments. Pynsim is available on GitHub or via standard python installer packages such as pip. It comes with several examples and online documentation, making it attractive for those less experienced in software engineering.

Open-Source as a strategy for operational software - the case of Enki

NASA Astrophysics Data System (ADS)

Kolberg, Sjur; Bruland, Oddbjørn

2014-05-01

Since 2002, SINTEF Energy has been developing what is now known as the Enki modelling system. This development has been financed by Norway's largest hydropower producer Statkraft, motivated by a desire for distributed hydrological models in operational use. As the owner of the source code, Statkraft has recently decided on Open Source as a strategy for further development, and for migration from an R&D context to operational use. A current cooperation project is currently carried out between SINTEF Energy, 7 large Norwegian hydropower producers including Statkraft, three universities and one software company. Of course, the most immediate task is that of software maturing. A more important challenge, however, is one of gaining experience within the operational hydropower industry. A transition from lumped to distributed models is likely to also require revision of measurement program, calibration strategy, use of GIS and modern data sources like weather radar and satellite imagery. On the other hand, map based visualisations enable a richer information exchange between hydrologic forecasters and power market traders. The operating context of a distributed hydrology model within hydropower planning is far from settled. Being both a modelling framework and a library of plugin-routines to build models from, Enki supports the flexibility needed in this situation. Recent development has separated the core from the user interface, paving the way for a scripting API, cross-platform compilation, and front-end programs serving different degrees of flexibility, robustness and security. The open source strategy invites anyone to use Enki and to develop and contribute new modules. Once tested, the same modules are available for the operational versions of the program. A core challenge is to offer rigid testing procedures and mechanisms to reject routines in an operational setting, without limiting the experimentation with new modules. The Open Source strategy also has implications for building and maintaining competence around the source code and the advanced hydrological and statistical routines in Enki. Originally developed by hydrologists, the Enki code is now approaching a state where maintenance requires a background in professional software development. Without the advantage of proprietary source code, both hydrologic improvements and software maintenance depend on donations or development support on a case-to-case basis, a situation well known within the open source community. It remains to see whether these mechanisms suffice to keep Enki at the maintenance level required by the hydropower sector. ENKI is available from www.opensource-enki.org.

a Webgis for the Knowledge and Conservation of the Historical Wall Structures of the 13TH-18TH Centuries

NASA Astrophysics Data System (ADS)

Vacca, G.; Pili, D.; Fiorino, D. R.; Pintus, V.

2017-05-01

The presented work is part of the research project, titled "Tecniche murarie tradizionali: conoscenza per la conservazione ed il miglioramento prestazionale" (Traditional building techniques: from knowledge to conservation and performance improvement), with the purpose of studying the building techniques of the 13th-18th centuries in the Sardinia Region (Italy) for their knowledge, conservation, and promotion. The end purpose of the entire study is to improve the performance of the examined structures. In particular, the task of the authors within the research project was to build a WebGIS to manage the data collected during the examination and study phases. This infrastructure was entirely built using Open Source software. The work consisted of designing a database built in PostgreSQL and its spatial extension PostGIS, which allows to store and manage feature geometries and spatial data. The data input is performed via a form built in HTML and PHP. The HTML part is based on Bootstrap, an open tools library for websites and web applications. The implementation of this template used both PHP and Javascript code. The PHP code manages the reading and writing of data to the database, using embedded SQL queries. As of today, we surveyed and archived more than 300 buildings, belonging to three main macro categories: fortification architectures, religious architectures, residential architectures. The masonry samples investigated in relation to the construction techniques are more than 150. The database is published on the Internet as a WebGIS built using the Leaflet Javascript open libraries, which allows creating map sites with background maps and navigation, input and query tools. This too uses an interaction of HTML, Javascript, PHP and SQL code.

Incoherent digital holograms acquired by interferenceless coded aperture correlation holography system without refractive lenses.

PubMed

Kumar, Manoj; Vijayakumar, A; Rosen, Joseph

2017-09-14

We present a lensless, interferenceless incoherent digital holography technique based on the principle of coded aperture correlation holography. The acquired digital hologram by this technique contains a three-dimensional image of some observed scene. Light diffracted by a point object (pinhole) is modulated using a random-like coded phase mask (CPM) and the intensity pattern is recorded and composed as a point spread hologram (PSH). A library of PSHs is created using the same CPM by moving the pinhole to all possible axial locations. Intensity diffracted through the same CPM from an object placed within the axial limits of the PSH library is recorded by a digital camera. The recorded intensity this time is composed as the object hologram. The image of the object at any axial plane is reconstructed by cross-correlating the object hologram with the corresponding component of the PSH library. The reconstruction noise attached to the image is suppressed by various methods. The reconstruction results of multiplane and thick objects by this technique are compared with regular lens-based imaging.

Cost savings through multimission code reuse for Mars image products

NASA Technical Reports Server (NTRS)

Deen, R. G.

2003-01-01

An overview of the library's design will be presented, along with mission adaptation experiences and lessons learned, and the kinds of additional functionality that have been added while still retaining its multimission character. The application programs using the library will also be briefly described.

Build, Buy, Open Source, or Web 2.0?: Making an Informed Decision for Your Library

ERIC Educational Resources Information Center

Fagan, Jody Condit; Keach, Jennifer A.

2010-01-01

When improving a web presence, today's libraries have a choice: using a free Web 2.0 application, opting for open source, buying a product, or building a web application. This article discusses how to make an informed decision for one's library. The authors stress that deciding whether to use a free Web 2.0 application, to choose open source, to…

Beam Instrument Development System

DOE Office of Scientific and Technical Information (OSTI.GOV)

DOOLITTLE, LAWRENCE; HUANG, GANG; DU, QIANG

Beam Instrumentation Development System (BIDS) is a collection of common support libraries and modules developed during a series of Low-Level Radio Frequency (LLRF) control and timing/synchronization projects. BIDS includes a collection of Hardware Description Language (HDL) libraries and software libraries. The BIDS can be used for the development of any FPGA-based system, such as LLRF controllers. HDL code in this library is generic and supports common Digital Signal Processing (DSP) functions, FPGA-specific drivers (high-speed serial link wrappers, clock generation, etc.), ADC/DAC drivers, Ethernet MAC implementation, etc.

Analysis of cDNA libraries from developing seeds of guar (Cyamopsis tetragonoloba (L.) Taub)

PubMed Central

Naoumkina, Marina; Torres-Jerez, Ivone; Allen, Stacy; He, Ji; Zhao, Patrick X; Dixon, Richard A; May, Gregory D

2007-01-01

Background Guar, Cyamopsis tetragonoloba (L.) Taub, is a member of the Leguminosae (Fabaceae) family and is economically the most important of the four species in the genus. The endosperm of guar seed is a rich source of mucilage or gum, which forms a viscous gel in cold water, and is used as an emulsifier, thickener and stabilizer in a wide range of foods and industrial applications. Guar gum is a galactomannan, consisting of a linear (1→4)-β-linked D-mannan backbone with single-unit, (1→6)-linked, α-D-galactopyranosyl side chains. To better understand regulation of guar seed development and galactomannan metabolism we created cDNA libraries and a resulting EST dataset from different developmental stages of guar seeds. Results A database of 16,476 guar seed ESTs was constructed, with 8,163 and 8,313 ESTs derived from cDNA libraries I and II, respectively. Library I was constructed from seeds at an early developmental stage (15–25 days after flowering, DAF), and library II from seeds at 30–40 DAF. Quite different sets of genes were represented in these two libraries. Approximately 27% of the clones were not similar to known sequences, suggesting that these ESTs represent novel genes or may represent non-coding RNA. The high flux of energy into carbohydrate and storage protein synthesis in guar seeds was reflected by a high representation of genes annotated as involved in signal transduction, carbohydrate metabolism, chaperone and proteolytic processes, and translation and ribosome structure. Guar unigenes involved in galactomannan metabolism were identified. Among the seed storage proteins, the most abundant contig represented a conglutin accounting for 3.7% of the total ESTs from both libraries. Conclusion The present EST collection and its annotation provide a resource for understanding guar seed biology and galactomannan metabolism. PMID:18034910

Proposal for a CLIPS software library

NASA Technical Reports Server (NTRS)

Porter, Ken

1991-01-01

This paper is a proposal to create a software library for the C Language Integrated Production System (CLIPS) expert system shell developed by NASA. Many innovative ideas for extending CLIPS were presented at the First CLIPS Users Conference, including useful user and database interfaces. CLIPS developers would benefit from a software library of reusable code. The CLIPS Users Group should establish a software library-- a course of action to make that happen is proposed. Open discussion to revise this library concept is essential, since only a group effort is likely to succeed. A response form intended to solicit opinions and support from the CLIPS community is included.

Intel NX to PVM 3.2 message passing conversion library

NASA Technical Reports Server (NTRS)

Arthur, Trey; Nelson, Michael L.

1993-01-01

NASA Langley Research Center has developed a library that allows Intel NX message passing codes to be executed under the more popular and widely supported Parallel Virtual Machine (PVM) message passing library. PVM was developed at Oak Ridge National Labs and has become the defacto standard for message passing. This library will allow the many programs that were developed on the Intel iPSC/860 or Intel Paragon in a Single Program Multiple Data (SPMD) design to be ported to the numerous architectures that PVM (version 3.2) supports. Also, the library adds global operations capability to PVM. A familiarity with Intel NX and PVM message passing is assumed.

Peptide library synthesis on spectrally encoded beads for multiplexed protein/peptide bioassays

NASA Astrophysics Data System (ADS)

Nguyen, Huy Q.; Brower, Kara; Harink, Björn; Baxter, Brian; Thorn, Kurt S.; Fordyce, Polly M.

2017-02-01

Protein-peptide interactions are essential for cellular responses. Despite their importance, these interactions remain largely uncharacterized due to experimental challenges associated with their measurement. Current techniques (e.g. surface plasmon resonance, fluorescence polarization, and isothermal calorimetry) either require large amounts of purified material or direct fluorescent labeling, making high-throughput measurements laborious and expensive. In this report, we present a new technology for measuring antibody-peptide interactions in vitro that leverages spectrally encoded beads for biological multiplexing. Specific peptide sequences are synthesized directly on encoded beads with a 1:1 relationship between peptide sequence and embedded code, thereby making it possible to track many peptide sequences throughout the course of an experiment within a single small volume. We demonstrate the potential of these bead-bound peptide libraries by: (1) creating a set of 46 peptides composed of 3 commonly used epitope tags (myc, FLAG, and HA) and single amino-acid scanning mutants; (2) incubating with a mixture of fluorescently-labeled antimyc, anti-FLAG, and anti-HA antibodies; and (3) imaging these bead-bound libraries to simultaneously identify the embedded spectral code (and thus the sequence of the associated peptide) and quantify the amount of each antibody bound. To our knowledge, these data demonstrate the first customized peptide library synthesized directly on spectrally encoded beads. While the implementation of the technology provided here is a high-affinity antibody/protein interaction with a small code space, we believe this platform can be broadly applicable to any range of peptide screening applications, with the capability to multiplex into libraries of hundreds to thousands of peptides in a single assay.

General Mission Analysis Tool (GMAT) Architectural Specification. Draft

NASA Technical Reports Server (NTRS)

Hughes, Steven P.; Conway, Darrel, J.

2007-01-01

Early in 2002, Goddard Space Flight Center (GSFC) began to identify requirements for the flight dynamics software needed to fly upcoming missions that use formations of spacecraft to collect data. These requirements ranged from low level modeling features to large scale interoperability requirements. In 2003 we began work on a system designed to meet these requirement; this system is GMAT. The General Mission Analysis Tool (GMAT) is a general purpose flight dynamics modeling tool built on open source principles. The GMAT code is written in C++, and uses modern C++ constructs extensively. GMAT can be run through either a fully functional Graphical User Interface (GUI) or as a command line program with minimal user feedback. The system is built and runs on Microsoft Windows, Linux, and Macintosh OS X platforms. The GMAT GUI is written using wxWidgets, a cross platform library of components that streamlines the development and extension of the user interface Flight dynamics modeling is performed in GMAT by building components that represent the players in the analysis problem that is being modeled. These components interact through the sequential execution of instructions, embodied in the GMAT Mission Sequence. A typical Mission Sequence will model the trajectories of a set of spacecraft evolving over time, calculating relevant parameters during this propagation, and maneuvering individual spacecraft to maintain a set of mission constraints as established by the mission analyst. All of the elements used in GMAT for mission analysis can be viewed in the GMAT GUI or through a custom scripting language. Analysis problems modeled in GMAT are saved as script files, and these files can be read into GMAT. When a script is read into the GMAT GUI, the corresponding user interface elements are constructed in the GMAT GUI. The GMAT system was developed from the ground up to run in a platform agnostic environment. The source code compiles on numerous different platforms, and is regularly exercised running on Windows, Linux and Macintosh computers by the development and analysis teams working on the project. The system can be run using either a graphical user interface, written using the open source wxWidgets framework, or from a text console. The GMAT source code was written using open source tools. GSFC has released the code using the NASA open source license.

Academic Libraries, Information Sources, and Shared Decision Making.

ERIC Educational Resources Information Center

McClure, Charles R.

1980-01-01

Analyzes the relationship of academic librarians' contact with information sources and their involvement in library decision making. Findings suggest that individuals rich in information sources are most closely linked to the decision-making process. (RAA)

VizieR Online Data Catalog: Panchromatic SED of Herschel sources (Berta+, 2013)

NASA Astrophysics Data System (ADS)

Berta, S.; Lutz, D.; Santini, P.; Wuyts, S.; Rosario, D.; Brisbin, D.; Cooray, A.; Franceschini, A.; Gruppioni, C.; Hatziminaoglou, E.; Hwang, H. S.; Le Floc'h, E.; Magnelli, B.; Nordon, R.; Oliver, S.; Page, M. J.; Popesso, P.; Pozzetti, L.; Pozzi, F.; Riguccini, L.; Rodighiero, G.; Roseboom, I.; Scott, D.; Symeonidis, M.; Valtchanov, I.; Viero, M.; Wang, L.

2016-06-01

Combining far-infrared Herschel photometry from the PACS Evolutionary Probe (PEP) and Herschel Multi-tiered Extragalactic Survey (HerMES) guaranteed time programs with ancillary datasets in the GOODS-N, GOODS-S and COSMOS fields, it is possible to sample the 8-500 micron spectral energy distributions of galaxies with at least 7-10 bands. Extending to the UV, optical, and near- infrared, the number of bands increases up to 43. We reproduce the distribution of galaxies in a carefully selected 10 restframe color space, based on this rich data-set, using a superposition of multi-variate Gaussian modes. We use this model to classify galaxies and build median spectral energy distributions (SEDs) of each class, which are then fitted with a modified version of the MAGPHYS code that combines stellar light, emission from dust heated by stars and a possible warm dust contribution heated by an Active Galactic Nucleus (AGN). The color distribution of galaxies in each of the considered fields can be well described with the combination of 6-9 classes, spanning a large range of far- to near-IR luminosity ratios, as well as different strength of the AGN contribution to bolometric luminosities. The defined Gaussian grouping is used to identify rare or odd sources. The zoology of outliers includes Herschel-detected ellipticals, very blue z~1 Lyα-break galaxies, quiescent spirals, and torus-dominated AGN with star formation. Out of these groups and outliers, a new template library is assembled, consisting of 32 SEDs describing the intrinsic scatter in the restframe UV-to-submm colors of infrared galaxies. This library is tested against L(IR) estimates with and without Herschel data included, and compared to eight other popular methods often adopted in the literature. When implementing Herschel photometry, these approaches produce L(IR) values consistent with each other within a median absolute deviation of 10-20%, the scatter being dominated more by fine tuning of the codes, rather than by the choice of SED templates. Finally, the library is used to classify 24 micron detected sources in PEP GOODS fields on the basis of AGN content, L(60)/L(100) color and L(160)/L(1.6) luminosity ratio. AGN appear to be distributed in M*-SFR along with all other galaxies, regardless of the amount of infrared luminosity they are powering, with the tendency to lie on the high SFR side of the "main sequence". The incidence of warmer star-forming sources grows for objects with higher specific star formation rates, and they tend to populate the "off-sequence" region of the M*-SFR-z space. (4 data files).

BOXER: Fine-flux Cross Section Condensation, 2D Few Group Diffusion and Transport Burnup Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

2010-02-01

Neutron transport, calculation of multiplication factor and neutron fluxes in 2-D configurations: cell calculations, 2-D diffusion and transport, and burnup. Preparation of a cross section library for the code BOXER from a basic library in ENDF/B format (ETOBOX).

Caring for Your Tribe

ERIC Educational Resources Information Center

Munde, Gail

2012-01-01

Librarianship places an ethical demand on practitioners to put patrons or library users' interests before self-interest, and indeed, this is the hallmark of any service profession. But what obligation do school librarians have to their peer librarians and educators? The Code of Ethics of the American Library Association offers this principle, "We…

Apocalypse Soon? The Bug.

ERIC Educational Resources Information Center

Clyde, Anne

1999-01-01

Discussion of the Year 2000 (Y2K) problem, the computer-code problem that affects computer programs or computer chips, focuses on the impact on teacher-librarians. Topics include automated library systems, access to online information services, library computers and software, and other electronic equipment such as photocopiers and fax machines.…

75 FR 32231 - Small Business Size Standards: Waiver of the Nonmanufacturer Rule

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-07

... for configured tape library storage equipment. SUMMARY: The U.S. Small Business Administration (SBA... Storage Equipment. SBA is initiating a request that an class waiver be granted for Configured Tape Library Storage Equipment, Product Service Code (PSC) 7025 Automated Data Processing (ADP) Input/ Output and...

Browsing Your Virtual Library: The Case of Expanding Universe.

ERIC Educational Resources Information Center

Daniels, Wayne; Enright, Jeanne; Mackenzie, Scott

1997-01-01

Describes "Expanding Universe: a classified search tool for amateur astronomy," a Web site maintained by the Metropolitan Toronto Reference Library which uses a modified form of the Dewey Decimal Classification to organize a large file of astronomy hotlinks. Highlights include structure, HTML coding, design requirements, and future…

Advanced Pellet-Cladding Interaction Modeling using the US DOE CASL Fuel Performance Code: Peregrine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montgomery, Robert O.; Capps, Nathan A.; Sunderland, Dion J.

The US DOE’s Consortium for Advanced Simulation of LWRs (CASL) program has undertaken an effort to enhance and develop modeling and simulation tools for a virtual reactor application, including high fidelity neutronics, fluid flow/thermal hydraulics, and fuel and material behavior. The fuel performance analysis efforts aim to provide 3-dimensional capabilities for single and multiple rods to assess safety margins and the impact of plant operation and fuel rod design on the fuel thermo-mechanical-chemical behavior, including Pellet-Cladding Interaction (PCI) failures and CRUD-Induced Localized Corrosion (CILC) failures in PWRs. [1-3] The CASL fuel performance code, Peregrine, is an engineering scale code thatmore » is built upon the MOOSE/ELK/FOX computational FEM framework, which is also common to the fuel modeling framework, BISON [4,5]. Peregrine uses both 2-D and 3-D geometric fuel rod representations and contains a materials properties and fuel behavior model library for the UO2 and Zircaloy system common to PWR fuel derived from both open literature sources and the FALCON code [6]. The primary purpose of Peregrine is to accurately calculate the thermal, mechanical, and chemical processes active throughout a single fuel rod during operation in a reactor, for both steady state and off-normal conditions.« less

Towards Spectral Library-free MALDI-TOF MS Bacterial Identification.

PubMed

Cheng, Ding; Qiao, Liang; Horvatovich, Péter

2018-05-11

Bacterial identification is of great importance in clinical diagnosis, environmental monitoring and food safety control. Among various strategies, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) has drawn significant interests, and has been clinically used. Nevertheless, current bioinformatics solutions use spectral libraries for the identification of bacterial strains. Spectral library generation requires acquisition of MALDI-TOF spectra from monoculture bacterial colonies, which is time-consuming and not possible for many species and strains. We propose a strategy for bacterial typing by MALDI-TOF using protein sequences from public database, i.e. UniProt. Ten genes were identified to encode proteins most often observed by MALD-TOF from bacteria through 500 times repeated a 10-fold double cross-validation procedure, using 403 MALDI-TOF spectra corresponding to 14 genera, 81 species and 403 strains, and the protein sequences of 1276 species in UniProt. The 10 genes were then used to annotate peaks on MALDI-TOF spectra of bacteria for bacterial identification. With the approach, bacteria can be identified at the genus level by searching against a database containing the protein sequences of 42 genera of bacteria from UniProt. Our approach identified 84.1% of the 403 spectra correctly at the genus level. Source code of the algorithm is available at https://github.com/dipcarbon/BacteriaMSLF.

Development of a web application for water resources based on open source software

NASA Astrophysics Data System (ADS)

Delipetrev, Blagoj; Jonoski, Andreja; Solomatine, Dimitri P.

2014-01-01

This article presents research and development of a prototype web application for water resources using latest advancements in Information and Communication Technologies (ICT), open source software and web GIS. The web application has three web services for: (1) managing, presenting and storing of geospatial data, (2) support of water resources modeling and (3) water resources optimization. The web application is developed using several programming languages (PhP, Ajax, JavaScript, Java), libraries (OpenLayers, JQuery) and open source software components (GeoServer, PostgreSQL, PostGIS). The presented web application has several main advantages: it is available all the time, it is accessible from everywhere, it creates a real time multi-user collaboration platform, the programing languages code and components are interoperable and designed to work in a distributed computer environment, it is flexible for adding additional components and services and, it is scalable depending on the workload. The application was successfully tested on a case study with concurrent multi-users access.

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daily, Jeffrey A.

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. As a result, a faster intra-sequence pairwise alignment implementation is described and benchmarked. Using a 375 residue query sequence a speed of 136 billion cell updates permore » second (GCUPS) was achieved on a dual Intel Xeon E5-2670 12-core processor system, the highest reported for an implementation based on Farrar’s ’striped’ approach. When using only a single thread, parasail was 1.7 times faster than Rognes’s SWIPE. For many score matrices, parasail is faster than BLAST. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. In conclusion, applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.« less

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments

DOE PAGES

Daily, Jeffrey A.

2016-02-10

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. As a result, a faster intra-sequence pairwise alignment implementation is described and benchmarked. Using a 375 residue query sequence a speed of 136 billion cell updates permore » second (GCUPS) was achieved on a dual Intel Xeon E5-2670 12-core processor system, the highest reported for an implementation based on Farrar’s ’striped’ approach. When using only a single thread, parasail was 1.7 times faster than Rognes’s SWIPE. For many score matrices, parasail is faster than BLAST. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. In conclusion, applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.« less

libRoadRunner: a high performance SBML simulation and analysis library

PubMed Central

Somogyi, Endre T.; Bouteiller, Jean-Marie; Glazier, James A.; König, Matthias; Medley, J. Kyle; Swat, Maciej H.; Sauro, Herbert M.

2015-01-01

Motivation: This article presents libRoadRunner, an extensible, high-performance, cross-platform, open-source software library for the simulation and analysis of models expressed using Systems Biology Markup Language (SBML). SBML is the most widely used standard for representing dynamic networks, especially biochemical networks. libRoadRunner is fast enough to support large-scale problems such as tissue models, studies that require large numbers of repeated runs and interactive simulations. Results: libRoadRunner is a self-contained library, able to run both as a component inside other tools via its C++ and C bindings, and interactively through its Python interface. Its Python Application Programming Interface (API) is similar to the APIs of MATLAB (www.mathworks.com) and SciPy (http://www.scipy.org/), making it fast and easy to learn. libRoadRunner uses a custom Just-In-Time (JIT) compiler built on the widely used LLVM JIT compiler framework. It compiles SBML-specified models directly into native machine code for a variety of processors, making it appropriate for solving extremely large models or repeated runs. libRoadRunner is flexible, supporting the bulk of the SBML specification (except for delay and non-linear algebraic equations) including several SBML extensions (composition and distributions). It offers multiple deterministic and stochastic integrators, as well as tools for steady-state analysis, stability analysis and structural analysis of the stoichiometric matrix. Availability and implementation: libRoadRunner binary distributions are available for Mac OS X, Linux and Windows. The library is licensed under Apache License Version 2.0. libRoadRunner is also available for ARM-based computers such as the Raspberry Pi. http://www.libroadrunner.org provides online documentation, full build instructions, binaries and a git source repository. Contacts: hsauro@u.washington.edu or somogyie@indiana.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26085503

libRoadRunner: a high performance SBML simulation and analysis library.

PubMed

Somogyi, Endre T; Bouteiller, Jean-Marie; Glazier, James A; König, Matthias; Medley, J Kyle; Swat, Maciej H; Sauro, Herbert M

2015-10-15

This article presents libRoadRunner, an extensible, high-performance, cross-platform, open-source software library for the simulation and analysis of models expressed using Systems Biology Markup Language (SBML). SBML is the most widely used standard for representing dynamic networks, especially biochemical networks. libRoadRunner is fast enough to support large-scale problems such as tissue models, studies that require large numbers of repeated runs and interactive simulations. libRoadRunner is a self-contained library, able to run both as a component inside other tools via its C++ and C bindings, and interactively through its Python interface. Its Python Application Programming Interface (API) is similar to the APIs of MATLAB ( WWWMATHWORKSCOM: ) and SciPy ( HTTP//WWWSCIPYORG/: ), making it fast and easy to learn. libRoadRunner uses a custom Just-In-Time (JIT) compiler built on the widely used LLVM JIT compiler framework. It compiles SBML-specified models directly into native machine code for a variety of processors, making it appropriate for solving extremely large models or repeated runs. libRoadRunner is flexible, supporting the bulk of the SBML specification (except for delay and non-linear algebraic equations) including several SBML extensions (composition and distributions). It offers multiple deterministic and stochastic integrators, as well as tools for steady-state analysis, stability analysis and structural analysis of the stoichiometric matrix. libRoadRunner binary distributions are available for Mac OS X, Linux and Windows. The library is licensed under Apache License Version 2.0. libRoadRunner is also available for ARM-based computers such as the Raspberry Pi. http://www.libroadrunner.org provides online documentation, full build instructions, binaries and a git source repository. hsauro@u.washington.edu or somogyie@indiana.edu Supplementary data are available at Bioinformatics online. Published by Oxford University Press 2015. This work is written by US Government employees and is in the public domain in the US.

An object-oriented approach for parallel self adaptive mesh refinement on block structured grids

NASA Technical Reports Server (NTRS)

Lemke, Max; Witsch, Kristian; Quinlan, Daniel

1993-01-01

Self-adaptive mesh refinement dynamically matches the computational demands of a solver for partial differential equations to the activity in the application's domain. In this paper we present two C++ class libraries, P++ and AMR++, which significantly simplify the development of sophisticated adaptive mesh refinement codes on (massively) parallel distributed memory architectures. The development is based on our previous research in this area. The C++ class libraries provide abstractions to separate the issues of developing parallel adaptive mesh refinement applications into those of parallelism, abstracted by P++, and adaptive mesh refinement, abstracted by AMR++. P++ is a parallel array class library to permit efficient development of architecture independent codes for structured grid applications, and AMR++ provides support for self-adaptive mesh refinement on block-structured grids of rectangular non-overlapping blocks. Using these libraries, the application programmers' work is greatly simplified to primarily specifying the serial single grid application and obtaining the parallel and self-adaptive mesh refinement code with minimal effort. Initial results for simple singular perturbation problems solved by self-adaptive multilevel techniques (FAC, AFAC), being implemented on the basis of prototypes of the P++/AMR++ environment, are presented. Singular perturbation problems frequently arise in large applications, e.g. in the area of computational fluid dynamics. They usually have solutions with layers which require adaptive mesh refinement and fast basic solvers in order to be resolved efficiently.

FreeSASA: An open source C library for solvent accessible surface area calculations.

PubMed

Mitternacht, Simon

2016-01-01

Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards' and Shrake and Rupley's approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

NAS Experiences of Porting CM Fortran Codes to HPF on IBM SP2 and SGI Power Challenge

NASA Technical Reports Server (NTRS)

Saini, Subhash

1995-01-01

Current Connection Machine (CM) Fortran codes developed for the CM-2 and the CM-5 represent an important class of parallel applications. Several users have employed CM Fortran codes in production mode on the CM-2 and the CM-5 for the last five to six years, constituting a heavy investment in terms of cost and time. With Thinking Machines Corporation's decision to withdraw from the hardware business and with the decommissioning of many CM-2 and CM-5 machines, the best way to protect the substantial investment in CM Fortran codes is to port the codes to High Performance Fortran (HPF) on highly parallel systems. HPF is very similar to CM Fortran and thus represents a natural transition. Conversion issues involved in porting CM Fortran codes on the CM-5 to HPF are presented. In particular, the differences between data distribution directives and the CM Fortran Utility Routines Library, as well as the equivalent functionality in the HPF Library are discussed. Several CM Fortran codes (Cannon algorithm for matrix-matrix multiplication, Linear solver Ax=b, 1-D convolution for 2-D datasets, Laplace's Equation solver, and Direct Simulation Monte Carlo (DSMC) codes have been ported to Subset HPF on the IBM SP2 and the SGI Power Challenge. Speedup ratios versus number of processors for the Linear solver and DSMC code are presented.

LibHalfSpace: A C++ object-oriented library to study deformation and stress in elastic half-spaces

NASA Astrophysics Data System (ADS)

Ferrari, Claudio; Bonafede, Maurizio; Belardinelli, Maria Elina

2016-11-01

The study of deformation processes in elastic half-spaces is widely employed for many purposes (e.g. didactic, scientific investigation of real processes, inversion of geodetic data, etc.). We present a coherent programming interface containing a set of tools designed to make easier and faster the study of processes in an elastic half-space. LibHalfSpace is presented in the form of an object-oriented library. A set of well known and frequently used source models (Mogi source, penny shaped horizontal crack, inflating spheroid, Okada rectangular dislocation, etc.) are implemented to describe the potential usage and the versatility of the library. The common interface given to library tools enables us to switch easily among the effects produced by different deformation sources that can be monitored at the free surface. Furthermore, the library also offers an interface which simplifies the creation of new source models exploiting the features of object-oriented programming (OOP). These source models can be built as distributions of rectangular boundary elements. In order to better explain how new models can be deployed some examples are included in the library.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Der Marck, S. C.

Three nuclear data libraries have been tested extensively using criticality safety benchmark calculations. The three libraries are the new release of the US library ENDF/B-VII.1 (2011), the new release of the Japanese library JENDL-4.0 (2011), and the OECD/NEA library JEFF-3.1 (2006). All calculations were performed with the continuous-energy Monte Carlo code MCNP (version 4C3, as well as version 6-beta1). Around 2000 benchmark cases from the International Handbook of Criticality Safety Benchmark Experiments (ICSBEP) were used. The results were analyzed per ICSBEP category, and per element. Overall, the three libraries show similar performance on most criticality safety benchmarks. The largest differencesmore » are probably caused by elements such as Be, C, Fe, Zr, W. (authors)« less

Free and Open Source Software for Geospatial in the field of planetary science

NASA Astrophysics Data System (ADS)

Frigeri, A.

2012-12-01

Information technology applied to geospatial analyses has spread quickly in the last ten years. The availability of OpenData and data from collaborative mapping projects increased the interest on tools, procedures and methods to handle spatially-related information. Free Open Source Software projects devoted to geospatial data handling are gaining a good success as the use of interoperable formats and protocols allow the user to choose what pipeline of tools and libraries is needed to solve a particular task, adapting the software scene to his specific problem. In particular, the Free Open Source model of development mimics the scientific method very well, and researchers should be naturally encouraged to take part to the development process of these software projects, as this represent a very agile way to interact among several institutions. When it comes to planetary sciences, geospatial Free Open Source Software is gaining a key role in projects that commonly involve different subjects in an international scenario. Very popular software suites for processing scientific mission data (for example, ISIS) and for navigation/planning (SPICE) are being distributed along with the source code and the interaction between user and developer is often very strict, creating a continuum between these two figures. A very widely spread library for handling geospatial data (GDAL) has started to support planetary data from the Planetary Data System, and recent contributions enabled the support to other popular data formats used in planetary science, as the Vicar one. The use of Geographic Information System in planetary science is now diffused, and Free Open Source GIS, open GIS formats and network protocols allow to extend existing tools and methods developed to solve Earth based problems, also to the case of the study of solar system bodies. A day in the working life of a researcher using Free Open Source Software for geospatial will be presented, as well as benefits and solutions to possible detriments coming from the effort required by using, supporting and contributing.

SINDA'85/FLUINT - SYSTEMS IMPROVED NUMERICAL DIFFERENCING ANALYZER AND FLUID INTEGRATOR (CONVEX VERSION)

NASA Technical Reports Server (NTRS)

Cullimore, B.

1994-01-01

SINDA, the Systems Improved Numerical Differencing Analyzer, is a software system for solving lumped parameter representations of physical problems governed by diffusion-type equations. SINDA was originally designed for analyzing thermal systems represented in electrical analog, lumped parameter form, although its use may be extended to include other classes of physical systems which can be modeled in this form. As a thermal analyzer, SINDA can handle such interrelated phenomena as sublimation, diffuse radiation within enclosures, transport delay effects, and sensitivity analysis. FLUINT, the FLUid INTegrator, is an advanced one-dimensional fluid analysis program that solves arbitrary fluid flow networks. The working fluids can be single phase vapor, single phase liquid, or two phase. The SINDA'85/FLUINT system permits the mutual influences of thermal and fluid problems to be analyzed. The SINDA system consists of a programming language, a preprocessor, and a subroutine library. The SINDA language is designed for working with lumped parameter representations and finite difference solution techniques. The preprocessor accepts programs written in the SINDA language and converts them into standard FORTRAN. The SINDA library consists of a large number of FORTRAN subroutines that perform a variety of commonly needed actions. The use of these subroutines can greatly reduce the programming effort required to solve many problems. A complete run of a SINDA'85/FLUINT model is a four step process. First, the user's desired model is run through the preprocessor which writes out data files for the processor to read and translates the user's program code. Second, the translated code is compiled. The third step requires linking the user's code with the processor library. Finally, the processor is executed. SINDA'85/FLUINT program features include 20,000 nodes, 100,000 conductors, 100 thermal submodels, and 10 fluid submodels. SINDA'85/FLUINT can also model two phase flow, capillary devices, user defined fluids, gravity and acceleration body forces on a fluid, and variable volumes. SINDA'85/FLUINT offers the following numerical solution techniques. The Finite difference formulation of the explicit method is the Forward-difference explicit approximation. The formulation of the implicit method is the Crank-Nicolson approximation. The program allows simulation of non-uniform heating and facilitates modeling thin-walled heat exchangers. The ability to model non-equilibrium behavior within two-phase volumes is included. Recent improvements to the program were made in modeling real evaporator-pumps and other capillary-assist evaporators. SINDA'85/FLUINT is available by license for a period of ten (10) years to approved licensees. The licensed program product includes the source code and one copy of the supporting documentation. Additional copies of the documentation may be purchased separately at any time. SINDA'85/FLUINT is written in FORTRAN 77. Version 2.3 has been implemented on Cray series computers running UNICOS, CONVEX computers running CONVEX OS, and DEC RISC computers running ULTRIX. Binaries are included with the Cray version only. The Cray version of SINDA'85/FLUINT also contains SINGE, an additional graphics program developed at Johnson Space Flight Center. Both source and executable code are provided for SINGE. Users wishing to create their own SINGE executable will also need the NASA Device Independent Graphics Library (NASADIG, previously known as SMDDIG; UNIX version, MSC-22001). The Cray and CONVEX versions of SINDA'85/FLUINT are available on 9-track 1600 BPI UNIX tar format magnetic tapes. The CONVEX version is also available on a .25 inch streaming magnetic tape cartridge in UNIX tar format. The DEC RISC ULTRIX version is available on a TK50 magnetic tape cartridge in UNIX tar format. SINDA was developed in 1971, and first had fluid capability added in 1975. SINDA'85/FLUINT version 2.3 was released in 1990.