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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

A communication channel model of the software process

Reported here is beginning research into a noisy communication channel analogy of software development process productivity, in order to establish quantifiable behavior and theoretical bounds. The analogy leads to a fundamental mathematical relationship between human productivity and the amount of information supplied by the developers, the capacity of the human channel for processing and transmitting information, the software product yield (object size), the work effort, requirements efficiency, tool and process efficiency, and programming environment advantage. Also derived is an upper bound to productivity that shows that software reuse is the only means than can lead to unbounded productivity growth; practical considerations of size and cost of reusable components may reduce this to a finite bound.

Tausworthe, R. C.↗
DOE OSTI2022

Implementation of a practical Markov chain Monte Carlo sampling algorithm in PyBioNetFit

Abstract Summary Bayesian inference in biological modeling commonly relies on Markov chain Monte Carlo (MCMC) sampling of a multidimensional and non-Gaussian posterior distribution that is not analytically tractable. Here, we present the implementation of a practical MCMC method in the open-source software package PyBioNetFit (PyBNF), which is designed to support parameterization of mathematical models for biological systems. The new MCMC method, am, incorporates an adaptive move proposal distribution. For warm starts, sampling can be initiated at a specified location in parameter space and with a multivariate Gaussian proposal distribution defined initially by a specified covariance matrix. Multiple chains can be generated in parallel using a computer cluster. We demonstrate that am can be used to successfully solve real-world Bayesian inference problems, including forecasting of new Coronavirus Disease 2019 case detection with Bayesian quantification of forecast uncertainty. Availability and implementation PyBNF version 1.1.9, the first stable release with am, is available at PyPI and can be installed using the pip package-management system on platforms that have a working installation of Python 3. PyBNF relies on libRoadRunner and BioNetGen for simulations (e.g. numerical integration of ordinary differential equations defined in SBML or BNGL files) and Dask.Distributed for task scheduling on Linux computer clusters. The Python source code can be freely downloaded/cloned from GitHub and used and modified under terms of the BSD-3 license (https://github.com/lanl/pybnf). Online documentation covering installation/usage is available (https://pybnf.readthedocs.io/en/latest/). A tutorial video is available on YouTube (https://www.youtube.com/watch?v=2aRqpqFOiS4&t=63s). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

LibraryX: A Framework for Cross-Library-Call Optimization

Scientific applications utilize performance libraries as a software engineering concept: these libraries encapsulate important and well-understood (mathematical) operations, allow for reuse, and are implemented and tuned by experts. Domain scientists then implement complex algorithms based on these domainspecific libraries. While individual library calls are optimized, larger performance gains across sequences of calls—sometimes spanning multiple libraries—are often unrealized, forcing a trade-off between performance and implementation complexity.To overcome this issue, we propose LibraryX, an approach and a system that allows for cross-library-call optimization even when library calls stem from multiple performance libraries. LibraryX annotates library calls with semantic information and optimizes entire directed acyclic graphs (DAGs) of calls dynamically using the SPIRAL code generation system. We demonstrate its effectiveness across a range of memory bound workloads, achieving significant speedups on Nvidia, AMD, and Intel accelerators compared to code using native libraries without cross-call optimization.

Rao, Sanil [Carnegie Mellon University,Department ↗
NASA NTRS1977

Survey: National Meteorological Center

The National Meteorological Center (NMC) is comprised of three operational divisions (Development, Automation, and Forecast) and an Administrative Division. The Development Division develops and implements mathematical models for forecasting the weather. The Automation Division provides the software and processing services to accommodate the models used in daily forecasts. The Forecasting Division applies a combination of numerical and manual techniques to produce analyses and prognoses up to 120 hr into the future. This guidance material is combined with severe storm information from the National Hurricane Center and the National Severe Storms Forecasting Center to develop locally tailored forecasts by the Weather Service Forecast Offices and, in turn, by the local Weather Service Offices. A very general flow of this information is shown. A more detailed illustration of data flow into, within, and from the NMC is given. The interrelations are depicted between the various meteorological organizations and activities.

Source record↗
NASA NTRS1980

YF-12 cooperative airframe/propulsion control system program, volume 1

Several YF-12C airplane analog control systems were converted to a digital system. Included were the air data computer, autopilot, inlet control system, and autothrottle systems. This conversion was performed to allow assessment of digital technology applications to supersonic cruise aircraft. The digital system was composed of a digital computer and specialized interface unit. A large scale mathematical simulation of the airplane was used for integration testing and software checkout.

Anderson, D. L.↗
NASA NTRS1991

Software For Depiction Of Three-Dimensional Objects

HME (Hierarchical Modeling Environment) is three-dimensional computer-graphics software system designed to give user complete access to total hierarchical mathematical model. Enables user to build, manipulate, and display hierarchical three-dimensional objects dynamically. Also includes created polygons in hierarchy. Establishes and edits proper coordination of eye points, sources of light, and connectivity of model necessary for accurate depiction of model. Written in C language.

Taylor, Frank↗
NASA NTRS1990

A comparison of real-time blade-element and rotor-map helicopter simulations using parallel processing

In recent efforts by NASA, the Army, and Advanced Rotorcraft Technology, Inc. (ART), the application of parallel processing techniques to real-time simulation have been studied. Traditionally, real-time helicopter simulations have omitted the modeling of high-frequency phenomena in order to achieve real-time operation on affordable computers. Parallel processing technology can now provide the means for significantly improving the fidelity of real-time simulation, and one specific area for improvement is the modeling of rotor dynamics. This paper focuses on the results of a piloted simulation in which a traditional rotor-map mathematical model was compared with a more sophisticated blade-element mathematical model that had been implemented using parallel processing hardware and software technology.

Corliss, Lloyd↗
NASA NTRS1991

MDO can help resolve the designer's dilemma

Multidisciplinary design optimization (MDO) is presented as a rapidly growing body of methods, algorithms, and techniques that will provide a quantum jump in the effectiveness and efficiency of the quantitative side of design, and will turn that side into an environment in which the qualitative side can thrive. MDO borrows from CAD/CAM for graphic visualization of geometrical and numerical data, data base technology, and in computer software and hardware. Expected benefits from this methodology are a rational, mathematically consistent approach to hypersonic aircraft designs, designs pushed closer to the optimum, and a design process either shortened or leaving time available for different concepts to be explored.

Sobieszczanski-Sobieski, Jaroslaw↗
NASA NTRS1992

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensional displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and DEC UNIX workstations and on the Stardent Graphics Super computer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗
NASA NTRS1993

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensinal displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and EC UNIX workstations and on the Stardent Graphics Supercomputer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗
NASA NTRS1996

Current Results and Proposed Activities in Microgravity Fluid Dynamics

The Institute for Problems in Mechanics' Laboratory work in mathematical and physical modelling of fluid mechanics develops models, methods, and software for analysis of fluid flow, instability analysis, direct numerical modelling and semi-empirical models of turbulence, as well as experimental research and verification of these models and their applications in technological fluid dynamics, microgravity fluid mechanics, geophysics, and a number of engineering problems. This paper presents an overview of the results in microgravity fluid dynamics research during the last two years. Nonlinear problems of weakly compressible and compressible fluid flows are discussed.

Polezhaev, V. I.↗
DOE OSTI2022

ArQTiC: A Full-stack Software Package for Simulating Materials on Quantum Computers

ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional, time-dependent Heisenberg Hamiltonian. ArQTiC includes modules for generating quantum programs for real- and imaginary-time evolution, quantum circuit optimization, connection to various quantum backends via the cloud, and post-processing of quantum results. By enabling users to seamlessly design, execute, and analyze materials simulations on quantum computers, ArQTiC opens this field to a broader community of scientists from a wider range of scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Program Verification for Extreme-Scale Applications (Final Scientific/Technical Report)

The project seeks to develop tools and techniques to help software developers verify the correctness and accuracy of their code. The target domain is scientific software of the kind widely used and developed in the Department of Energy research community, with a particular focus on "extreme scale" programs - those that are expected to involve possibly millions of parallel threads of execution. The report covers the University of Delaware contribution to the collaborative project. The project had a number of successful outcomes, especially regarding the development and extension of the CIVL software verification framework. CIVL is a verification tool for C or Fortran programs that use MPI, OpenMP, CUDA, and/or Pthreads for parallelization. CIVL went through vast improvements and extensions, and was successfully applied to a number of challenging codes. It found a subtle bug in the Devito PDE framework. It was able to verify the functional correctness of a conjugate gradient solver using a novel probabilistic technique with vanishingly small chance of error. CIVL was used very successfully in verification competitions, and the CIVL solutions to the competition challenges were presented and published. CIVL was also used successfully by other researchers on a computational chemistry kernel.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

P SI4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The challenges of theory-software translation

Background: Software is now ubiquitous within research. In addition to the general challenges common to all software development projects, research software must also represent, manipulate, and provide data for complex theoretical constructs. Ensuring this process of theory-software translation is robust is essential to maintaining the integrity of the science resulting from it, and yet there has been little formal recognition or exploration of the challenges associated with it. Methods: We thematically analyse the outputs of the discussion sessions at the Theory-Software Translation Workshop 2019, where academic researchers and research software engineers from a variety of domains, and with particular expertise in high performance computing, explored the process of translating between scientific theory and software. Results: We identify a wide range of challenges to implementing scientific theory in research software and using the resulting data and models for the advancement of knowledge. We categorise these within the emergent themes of design, infrastructure, and culture, and map them to associated research questions. Conclusions: Systematically investigating how software is constructed and its outputs used within science has the potential to improve the robustness of research software and accelerate progress in its development. We propose that this issue be examined within a new research area of theory-software translation, which would aim to significantly advance both knowledge and scientific practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

CatMass : software for calculating optimal sample masses for X-ray absorption spectroscopy experiments involving complex sample compositions

This paper presents software for calculating the optimal mass of samples with complex compositions ( e.g. supported metal catalysts) for X-ray absorption spectroscopy (XAS) and scattering measurements. The ability to calculate the sample mass and other relevant parameters needed for an XAS measurement allows experimentalists to be better prepared in terms of detector selection, energy range of scan and overall time needed to complete the measurement, thus increasing efficiency. CatMass builds on existing sample mass calculators allowing users to determine the optimum sample preparation, collection geometry, usable energy range for a scan and approximate edge step of the absorption event. Visualization tools present the absorption calculation results in a format familiar to XAS experimentalists, with the added ability to save calculations and plots for future reference or recalculation. CatMass is a program broadly applicable in catalysis and is helpful for users with complex samples due to composition/stoichiometry or multiple competing elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1986

Modal test and analysis: Multiple tests concept for improved validation of large space structure mathematical models

For the structural dynamic analysis of large space structures, the technology in structural synthesis and the development of structural analysis software have increased the capability to predict the dynamic characteristics of the structural system. The various subsystems which comprise the system are represented by various displacement functions; the displacement functions are then combined to represent the total structure. Experience has indicated that even when subsystem mathematical models are verified by test, the mathematical representations of the total system are often in error because the mathematical model of the structural elements which are significant when loads are applied at the interconnection points are not adequately verified by test. A multiple test concept, based upon the Multiple Boundary Condition Test (MBCT), is presented which will increase the accuracy of the system mathematical model by improving the subsystem test and test/analysis correlation procedure.

Wada, B. K.↗
DOE OSTI2024

FORCE Regression Testing

Via programs including the Light Water Reactor Sustainability and Integrated Energy Systems, the U.S. Department of Energy has invested in the Framework for Optimization of ResourCes and Economics (FORCE) software framework (Idaho National Laboratory 2024a) for the technical and economic analysis of nuclear-integrated energy systems (IES). Nuclear IES expand the use of nuclear from traditional baseload electricity generation to a flexible and adaptive source of combined heat and power. Nuclear heat can be used in the production of a variety of energy currencies such as hydrogen and ammonia as well as other heat applications including water desalination and district heating. FORCE is designed with the intent to provide interconnected analysis tools that enable the accurate technical and economic assessment of specific nuclear IES configurations for individual energy markets. FORCE consists of three main analysis pathways: HYBRID (Idaho National Laboratory 2024b), which contains high-resolution physical models for IES; Holistic Energy Resource Optimization Network (HERON) (Idaho National Laboratory 2024c), which analyzes IES long-term economic viability; and Optimization of Real-time Capacity Allocation (ORCA) (Idaho National Laboratory 2024d), designed for real-time control of IES via digital twins and optimal decision making, including autonomous and remote operation research. Development of the FORCE ecosystem is guided by three pillars: capability, which assures that the computational requirements of IES analysis are met by the software tools; reliability, which provides for consistent code performance and expected behaviors; and accessibility, which lowers the barrier to entry for using the software and accelerates analysis by users beyond the FORCE primary developers. Reliability of the FORCE ecosystem is established according to the American Nuclear Society?s Nuclear Quality Assurance (NQA-1) program [American Society of Mechanical Engineers 1982], with specific levels of software quality assurance (SQA) within NQA-1 applied to each software tool in FORCE. As the tools within FORCE have matured, some integration algorithms to accurately connect the software tools for holistic analysis have been developed and deployed within the FORCE software repository. In accordance with NQA-1 standards, regression tests are required to guarantee the software performs consistently even when new capabilities are added to the software. In this report, we document the deployment of both unit tests, which test the consistent behavior of small pieces of the FORCE code base, as well as integration tests, which test the consistent performance of full use cases for the FORCE integration algorithms. We further document the encapsulation of these tests within a test harness, which collectively checks for each successful test completion on demand. Finally, we document the automation of the test harness using GitHub Actions [GitHub 2024], which require all tests succeed before any new capability or other changes can be added to the FORCE integration software

97 MATHEMATICS AND COMPUTING↗