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DOE OSTI2024

hkl-projects/ioc-hkl

HKL-IOC is an open source EPICS IOC that performs real‑time crystallographic HKL calculations for diffractometers and scattering instruments. It integrates the Python hkl library with EPICS through PyDevice, exposing HKL calculations and diffractometer geometry transformations as standard EPICS process variables. This allows beamline and laboratory control systems to convert between motor positions and reciprocal‑space coordinates, configure diffractometer geometries, and drive scans directly in HKL space. The software is written in Python and designed to run alongside existing EPICS deployments without requiring changes to core EPICS components. It is intended for use at synchrotron and neutron scattering facilities, as well as laboratory X‑ray diffractometers, where reliable and reproducible HKL calculations are needed for experiment control, data collection, and automation. HKL-IOC is distributed under the GNU General Public License v3.0 (GPL‑3.0) and contributions and extensions for additional geometries and beamlines are welcomed.

Baekey, Alex↗

DOE OSTI2018

GASNet-EX Performance Improvements Due to Specialization for the Cray Aries Network

GASNet-EX is a portable, open-source, high-performance communication library designed to efficiently support the networking requirements of PGAS runtime systems and other alternative models on future exascale machines. This paper reports on the improvements in performance observed on Cray XC-series systems due to enhancements made to the GASNet-EX software. These enhancements, known as "specializations", primarily consist of replacing network-independent implementations of several recently added features with implementations tailored to the Cray Aries network. Performance gains from specialization include (1) Negotiated-Payload Active Messages improve bandwidth of a ping-pong test by up to 14%, (2) Immediate Operations reduce running time of a synthetic benchmark by up to 93%, (3) non-bulk RMA Put bandwidth is increased by up to 32%, (4) Remote Atomic performance is 70% faster than the reference on a point-to-point test and allows a hot-spot test to scale robustly, and (5) non-contiguous RMA interfaces see up to 8.6x speedups for an intra-node benchmark and 26% for inter-node. These improvements are all available in GASNet-EX version 2018.3.0 and later.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1989

DYSCO: A software system for modeling general dynamic systems

The DYSCO program has been under development since 1979. It has been funded by Army and Air Force laboratories and by the Kaman Aerospace Corporation. It is presently available at a number of government and nongovernment installations. It has been used to analyze a very broad range of dynamics problems. A principle feature of the software design of DYSCO is the separation of the executive from the technology. The executive, which controls all the operations, is intelligent in the sense that it knows that its function is to assemble differential equations and to prepare them for solution. The technology library contains FORTRAN routines which perform standard functions, such as, computing the equation coefficients of an element (or component) given the local state at any time. The technology library also contains algorithms and procedures for solving the coupled system equations. The system was designed to allow easy additional of technology to the library. Any linear or nonlinear structural entity, control system, or set of ordinary differential equations may be simply coded and added to the library, as well as algorithms for time or frequency domain solution. The program is described with emphasis on its usefulness in easily modeling unusual concepts and configurations, performing analysis of damage, evaluating new algorithms, and simulating dynamic tests.

Berman, Alex↗

NASA NTRS2001

Code Sharing and Collaboration: Experiences from the Scientist's Expert Assistant Project and their Relevance to the Virtual Observatory

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.

Jones, Jeremy↗

NASA NTRS2007

JMS Proxy and C/C++ Client SDK

JMS Proxy and C/C++ Client SDK (JMS signifies "Java messaging service" and "SDK" signifies "software development kit") is a software package for developing interfaces that enable legacy programs (here denoted "clients") written in the C and C++ languages to communicate with each other via a JMS broker. This package consists of two main components: the JMS proxy server component and the client C library SDK component. The JMS proxy server component implements a native Java process that receives and responds to requests from clients. This component can run on any computer that supports Java and a JMS client. The client C library SDK component is used to develop a JMS client program running in each affected C or C++ environment, without need for running a Java virtual machine in the affected computer. A C client program developed by use of this SDK has most of the quality-of-service characteristics of standard Java-based client programs, including the following: Durable subscriptions; Asynchronous message receipt; Such standard JMS message qualities as "TimeToLive," "Message Properties," and "DeliveryMode" (as the quoted terms are defined in previously published JMS documentation); and Automatic reconnection of a JMS proxy to a restarted JMS broker.

Wolgast, Paul↗

NASA NTRS2012

WMS Server 2.0

This software is a simple, yet flexible server of raster map products, compliant with the Open Geospatial Consortium (OGC) Web Map Service (WMS) 1.1.1 protocol. The server is a full implementation of the OGC WMS 1.1.1 as a fastCGI client and using Geospatial Data Abstraction Library (GDAL) for data access. The server can operate in a proxy mode, where all or part of the WMS requests are done on a back server. The server has explicit support for a colocated tiled WMS, including rapid response of black (no-data) requests. It generates JPEG and PNG images, including 16-bit PNG. The GDAL back-end support allows great flexibility on the data access. The server is a port to a Linux/GDAL platform from the original IRIX/IL platform. It is simpler to configure and use, and depending on the storage format used, it has better performance than other available implementations. The WMS server 2.0 is a high-performance WMS implementation due to the fastCGI architecture. The use of GDAL data back end allows for great flexibility. The configuration is relatively simple, based on a single XML file. It provides scaling and cropping, as well as blending of multiple layers based on layer transparency.

Plesea, Lucian↗

NASA NTRSDate not supplied

Interoperability of Tools at the CCMC

The CCMC has a diverse set of tools in many languages that support utilization of simulation outputs accessible through CCMC interactive archives. Some model output post-processing and analysis tools are delivered to tCCMC by the community. One such model output post-processing/utilization tool developed by the CCMC is the open source Kamodo package. Kamodo is developed primarily in Python (with some C) and has already established strong interoperability with other Python libraries inside PyHC and out. While that interoperability is important, interoperability with other languages and tools is as important. Many models are written in Fortran or C, and their ability to pull in data from a Python tool or export directly to other analysis software in a different language will greatly increase scientific productivity. Interoperability within Python is important, but broader interoperability is just as important.

CCMC↗

DOE OSTI2014

NREL's OpenStudio Helps Design More Efficient Buildings (Fact Sheet)

The National Renewable Energy Laboratory (NREL) has created the OpenStudio software platform that makes it easier for architects and engineers to evaluate building energy efficiency measures throughout the design process. OpenStudio makes energy modeling more accessible and affordable, helping professionals to design structures with lower utility bills and less carbon emissions, resulting in a healthier environment. OpenStudio includes a user-friendly application suite that makes the U.S. Department of Energy's EnergyPlus and Radiance simulation engines easier to use for whole building energy and daylighting performance analysis. OpenStudio is freely available and runs on Windows, Mac, and Linux operating systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

guppy i : a code for reducing the storage requirements of cosmological simulations

ABSTRACT As cosmological simulations have grown in size, the permanent storage requirements of their particle data have also grown. Even modest simulations present a major logistical challenge for the groups which run these boxes and researchers without access to high performance computing facilities often need to restrict their analysis to lower quality data. In this paper, we present guppy, a compression algorithm and code base tailored to reduce the sizes of dark matter-only cosmological simulations by approximately an order of magnitude. guppy is a ‘lossy’ algorithm, meaning that it injects a small amount of controlled and uncorrelated noise into particle properties. We perform extensive tests on the impact that this noise has on the internal structure of dark matter haloes, and identify conservative accuracy limits which ensure that compression has no practical impact on single-snapshot halo properties, profiles, and abundances. We also release functional prototype libraries in C, Python, and Go for reading and creating guppy data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

The status of MCU-5

The software developed within the framework of the MCU project which implements the Monte Carlo method for solving the transport equations for various kinds of radiation is widely used for calculating nuclear reactors of different types. The final version of MCU-5 is described. The developed libraries of constants are briefly described, and the potentialities of the MCU-5 package modules and the executable codes compiled from them are characterized. Examples of important problems of reactor physics solved with the codes from the MCU family are presented.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1991

The computational structural mechanics testbed procedures manual

The purpose of this manual is to document the standard high level command language procedures of the Computational Structural Mechanics (CSM) Testbed software system. A description of each procedure including its function, commands, data interface, and use is presented. This manual is designed to assist users in defining and using command procedures to perform structural analysis in the CSM Testbed User's Manual and the CSM Testbed Data Library Description.

Stewart, Caroline B.↗

NASA NTRS2004

Developing parallel GeoFEST(P) using the PYRAMID AMR library

The PYRAMID parallel unstructured adaptive mesh refinement (AMR) library has been coupled with the GeoFEST geophysical finite element simulation tool to support parallel active tectonics simulations. Specifically, we have demonstrated modeling of coseismic and postseismic surface displacement due to a simulated Earthquake for the Landers system of interacting faults in Southern California. The new software demonstrated a 25-times resolution improvement and a 4-times reduction in time to solution over the sequential baseline milestone case. Simulations on workstations using a few tens of thousands of stress displacement finite elements can now be expanded to multiple millions of elements with greater than 98% scaled efficiency on various parallel platforms over many hundreds of processors. Our most recent work has demonstrated that we can dynamically adapt the computational grid as stress grows on a fault. In this paper, we will describe the major issues and challenges associated with coupling these two programs to create GeoFEST(P). Performance and visualization results will also be described.

adaptive mesh refinement (AMR)↗

DOE OSTI2016

Development of an Efficient Approach to Perform Neutronics Simulations for Plutonium-238 Production

Conversion of 238Pu decay heat into usable electricity is imperative to power National Aeronautics and Space Administration (NASA) deep space exploration missions; however, the current stockpile of 238Pu is diminishing and the quality is less than ideal. In response, the US Department of Energy and NASA have undertaken a program to reestablish a domestic 238Pu production program and a technology demonstration sub-project has been initiated. Neutronics simulations for 238Pu production play a vital role in this project because the results guide reactor safety-basis, target design and optimization, and post-irradiation examination activities. A new, efficient neutronics simulation tool written in Python was developed to evaluate, with the highest fidelity possible with approved tools, the time-dependent nuclide evolution and heat deposition rates in 238Pu production targets irradiated in the High Flux Isotope Reactor (HFIR). The Python Activation and Heat Deposition Script (PAHDS) was developed specifically for experiment analysis in HFIR and couples the MCNP5 and SCALE 6.1.3 software quality assured tools to take advantage of an existing high-fidelity MCNP HFIR model, the most up-to-date ORIGEN code, and the most up-to-date nuclear data. Three cycle simulations were performed with PAHDS implementing ENDF/B-VII.0, ENDF/B-VII.1, and the Hybrid Library GPD-Rev0 cross-section libraries. The 238Pu production results were benchmarked against VESTA-obtained results and the impact of various cross-section libraries on the calculated metrics were assessed.

depletion↗

NASA NTRS1983

Computer Software Management and Information Center

Computer programs for passive anti-roll tank, earth resources laboratory applications, the NIMBUS-7 coastal zone color scanner derived products, transportable applications executive, plastic and failure analysis of composites, velocity gradient method for calculating velocities in an axisymmetric annular duct, an integrated procurement management system, data I/O PRON for the Motorola exorcisor, aerodynamic shock-layer shape, kinematic modeling, hardware library for a graphics computer, and a file archival system are documented.

Source record↗

DOE OSTI2022

Traveler: Navigating Task Parallel Traces for Performance Analysis

Understanding the behavior of software in execution is a key step in identifying and fixing performance issues. This is especially important in high performance computing contexts where even minor performance tweaks can translate into large savings in terms of computational resource use. To aid performance analysis, developers may collect an execution trace —a chronological log of program activity during execution. As traces represent the full history, developers can discover a wide array of possibly previously unknown performance issues, making them an important artifact for exploratory performance analysis. However, interactive trace visualization is difficult due to issues of data size and complexity of meaning. Traces represent nanosecond-level events across many parallel processes, meaning the collected data is often large and difficult to explore. The rise of asynchronous task parallel programming paradigms complicates the relation between events and their probable cause. Here, to address these challenges, we conduct a continuing design study in collaboration with high performance computing researchers. We develop diverse and hierarchical ways to navigate and represent execution trace data in support of their trace analysis tasks. Through an iterative design process, we developed Traveler , an integrated visualization platform for task parallel traces. Traveler provides multiple linked interfaces to help navigate trace data from multiple contexts. We evaluate the utility of Traveler through feedback from users and a case study, finding that integrating multiple modes of navigation in our design supported performance analysis tasks and led to the discovery of previously unknown behavior in a distributed array library.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

A generic applications subroutine library for the MPP

A new methodology to increase the utility of the Massively Parallel Processor (MPP) was developed, and is presented as an addition to the current methods of using the MPP. This methodology provides for the development of an MPP side abstraction layer that is callable from any host side high level language. Routines in the abstraction layer have the option of using a powerful software tool for accessing the stager as virtual memory. An additional abstraction layer that allows for remote access to the MPP via DECnet is discussed. This integrated approach to programming the MPP is a valuable tool for the implementation of interactive user driver systems that require the computational capabilities of the MPP as well as a controlled user view. It is expected that this methodology will be used to integrate the MPP into many such systems, and thus promote greater use of the MPP by scientific researchers who are accustomed to user friendly environments.

Gough, Michael L.↗

NASA NTRS2002

MAC/GMC 4.0 User's Manual: Example Problem Manual

This document is the third volume in the three volume set of User's Manuals for the Micromechanics Analysis Code with Generalized Method of Cells Version 4.0 (MAC/GMC 4.0). Volume 1 is the Theory Manual, Volume 2 is the Keywords Manual, and this document is the Example Problems Manual. MAC/GMC 4.0 is a composite material and laminate analysis software program developed at the NASA Glenn Research Center. It is based on the generalized method of cells (GMC) micromechanics theory, which provides access to the local stress and strain fields in the composite material. This access grants GMC the ability to accommodate arbitrary local models for inelastic material behavior and various types of damage and failure analysis. MAC/GMC 4.0 has been built around GMC to provide the theory with a user-friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermo-mechanical loading, generation of output results, and selection of architectures to represent the composite material, have been automated in MAC/GMC 4.0. Finally, classical lamination theory has been implemented within MAC/GMC 4.0 wherein GMC is used to model the composite material response of each ply. Consequently, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. This volume provides in-depth descriptions of 43 example problems, which were specially designed to highlight many of the most important capabilities of the code. The actual input files associated with each example problem are distributed with the MAC/GMC 4.0 software; thus providing the user with a convenient starting point for their own specialized problems of interest.

Bednarcyk, Brett A.↗

DOE OSTI2018

Matminer: An open source toolkit for materials data mining

As materials data sets grow in size and scope, the role of data mining and statistical learning methods to analyze these materials data sets and build predictive models is becoming more important. This manuscript introduces matminer, an open-source, Python-based software platform to facilitate data-driven methods of analyzing and predicting materials properties. Matminer provides modules for retrieving large data sets from external databases such as the Materials Project, Citrination, Materials Data Facility, and Materials Platform for Data Science. It also provides implementations for an extensive library of feature extraction routines developed by the materials community, with 47 featurization classes that can generate thousands of individual descriptors and combine them into mathematical functions. Finally, matminer provides a visualization module for producing interactive, shareable plots. These functions are designed in a way that integrates closely with machine learning and data analysis packages already developed and in use by the Python data science community. We explain the structure and logic of matminer, provide a description of its various modules, and showcase several examples of how matminer can be used to collect data, reproduce data mining studies reported in the literature, and test new methodologies.

97 MATHEMATICS AND COMPUTING↗