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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Development and validation of a software for simulating γ-γ coincidence emission and detection probabilities

Gamma-gamma coincidence spectrometers have the potential to significantly enhance detection sensitivity for ultra-trace radionuclide measurements. The implementation of these spectrometers, however, is limited by the complexity of acquisition hardware, data processing and quantification. This work reports development of a novel radionuclide quantification software for γ-γ coincidence measurements. For any radionuclide, the software parses the Evaluated Nuclear Structure Data File (ENSDF) database, recursively simulating all possible γ-γ coincidence signatures and their respective emission and detection probabilities. Implemented using Python programming language, the software employs several strategies to boost overall computational performance. Since coincidence-based spectrometers are of notable interest in monitoring compliance for the Comprehensive Nuclear-Test-Ban Treaty (CTBT), the software’s execution was tested for 84 CTBT-relevant radionuclides. To date, the software has been experimentally validated for 15 radionuclides using the Advanced Radionuclide Gamma spectrOmeter (ARGO) at Pacific Northwest National Laboratory, USA (PNNL). Notably, the software can be operated in convergence mode, whereby coincidence detection efficiency’s convergence behavior can help avoid unreliable radionuclide activity estimates. With growing number of coincidence spectrometers worldwide, this paper aims to assist the radiation metrology community in developing similar software for their system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Software Citation in HEP: Current State and Recommendations for the Future

In November 2022, the HEP Software Foundation and the Institute for Research and Innovation for Software in High-Energy Physics organized a workshop on the topic of Software Citation and Recognition in HEP. The goal of the workshop was to bring together different types of stakeholders whose roles relate to software citation, and the associated credit it provides, in order to engage the community in a discussion on: the ways HEP experiments handle citation of software, recognition for software efforts that enable physics results disseminated to the public, and how the scholarly publishing ecosystem supports these activities. Reports were given from the publication board leadership of the ATLAS, CMS, and LHCb experiments and HEP open source software community organizations (ROOT, Scikit-HEP, MCnet), and perspectives were given from publishers (Elsevier, JOSS) and related tool providers (INSPIRE, Zenodo). This paper summarizes key findings and recommendations from the workshop as presented at the 26th International Conference on Computing in High Energy and Nuclear Physics (CHEP 2023).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Then and Now: Improving Software Portability, Productivity, and 100× Performance

The US Exascale Computing Project (ECP) has succeeded in preparing applications to run efficiently on the first reported Exascale supercomputers in the world. To achieve this, it modernized the whole leadership software stack, from libraries to simulation codes. In this article, we contrast selected leadership software before and after ECP. We discuss how sustainable research software development for leadership computing can embrace the conversation with the hardware vendors, the leadership computing facilities, the software community, and the domain scientists who are the application developers and integrators of software products. We elaborate on how software needs to take portability as a central design principle and to benefit from interdependent teams; we also demonstrate how moving to programming languages with high momentum, like modern C++, can help improve the sustainability, interoperability, and performance of research software. Finally, we showcase how cross-institutional efforts can enable algorithm advances that are beyond incremental performance optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
DOE OSTI2025

Software Quality Assurance for the MOOSE-Based Open-Source Multiphysics Code Cardinal - An Expanded CI Testing Suite

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing and, maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as a safety analysis tool. These gaps have been captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents a snapshot of the verification test cases currently available for Cardinal and NekRS in their assimilation into a Continuous Integration (CI) platform. Following the CI practice permits the integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. It should be noted that the SQA program itself, including the program plans, procedures, configuration management, and testing strategies, need to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models

Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.

Gregor, Konstantin [Technical Univ. of Munich (Ger↗
NASA NTRS1973

Proposal for hierarchical description of software systems

The programming of digital computers has developed into a new dimension full of diffculties, because the hardware of computers has become so powerful that more complex applications are entrusted to computers. The costs of software development, verification, and maintenance are outpacing those of the hardware and the trend is toward futher increase of sophistication of application of computers and consequently of sophistication of software. To obtain better visibility into software systems and to improve the structure of software systems for better tests, verification, and maintenance, a clear, but rigorous description and documentation of software is needed. The purpose of the report is to extend the present methods in order to obtain a documentation that better reflects the interplay between the various components and functions of a software system at different levels of detail without losing the precision in expression. This is done by the use of block diagrams, sequence diagrams, and cross-reference charts. In the appendices, examples from an actual large sofware system, i.e. the Marshall System for Aerospace Systems Simulation (MARSYAS), are presented. The proposed documentation structure is compatible to automation of updating significant portions of the documentation for better software change control.

Thauboth, H.↗
NASA NTRS1983

An approach to software baseline generation

A current Data & Analysis Center for Software (DACS) effort to develop software baselines is summarized. This baseline effort is an on-going activity; that is, the baselines are meant to be updated as new software data becomes available. The information presented and processed was organized to make periodic updating a much simpler task. A baseline, for this effort, consists of an estimation of any characteristic of a software project that is helpful to a developer, manager, or monitor to manage, control, or influence a software product. The objective of these baselines is to provide a tool for aiding software developers in their daily work. Baselines were synthesized from an empirical dataset provided by the Software Engineering Laboratory at NASA Goddard Space Flight Center (NASA/SEL). These data were selected because the data collection effort developed at the NASA/SEL is the most thorough and complete available.

Romeu, J. L.↗
NASA NTRS1985

Shuttle avionics software trials, tribulations and success

The early problems and the solutions developed to provide the required quality software needed to support the space shuttle engine development program are described. The decision to use a programmable digital control system on the space shuttle engine was primarily based upon the need for a flexible control system capable of supporting the total engine mission on a large complex pump fed engine. The mission definition included all control phases from ground checkout through post shutdown propellant dumping. The flexibility of the controller through reprogrammable software allowed the system to respond to the technical challenges and innovation required to develop both the engine and controller hardware. This same flexibility, however, placed a severe strain on the capability of the software development and verification organization. The overall development program required that the software facility accommodate significant growth in both the software requirements and the number of software packages delivered. This challenge was met by reorganization and evolution in the process of developing and verifying software.

Henderson, O. L.↗
NASA NTRS1986

Ground Software Maintenance Facility (GSMF) system manual

The Ground Software Maintenance Facility (GSMF) is designed to support development and maintenance of spacelab ground support software. THE GSMF consists of a Perkin Elmer 3250 (Host computer) and a MITRA 125s (ATE computer), with appropriate interface devices and software to simulate the Electrical Ground Support Equipment (EGSE). This document is presented in three sections: (1) GSMF Overview; (2) Software Structure; and (3) Fault Isolation Capability. The overview contains information on hardware and software organization along with their corresponding block diagrams. The Software Structure section describes the modes of software structure including source files, link information, and database files. The Fault Isolation section describes the capabilities of the Ground Computer Interface Device, Perkin Elmer host, and MITRA ATE.

Derrig, D.↗
NASA NTRS1985

Systems approach to software fault tolerance

Computing systems are employed for aerospace applications with high reliability requirements. In order to provide the needed reliability, it was necessary to make use of computing systems with fault-tolerance characteristics. Traditionally, fault tolerance is achieved through the use of hardware redundance. However, fault-tolerant techniques based on suitable software design considerations have also been developed. The present paper is concerned with the major issues arising in the context of an application of fault-tolerant software techniques to dynamic systems. Attention is given to fault-tolerant flight software, software component stability, system stability with fault-tolerant software, the preservation of functional performance, N-version vs. recovery blocks in flight software, systems-based software, static and dynamic models, static and dynamic consistency tests, and recovery block initialization.

Caglayan, A. K.↗
NASA NTRS1986

Software development for the VLA-GDSCC telemetry array project

Software for the VLA-GDSCC Telemetry Array (VGTA) Project is being developed in a new manner. Within the Radio Frequency and Microwave Subsystems Section, most microprocessor software has been developed using Intel hardware and software development systems. The VGTA software, however, is being developed using IBM PCs running consumer-oriented software. Utility software and procedures have been generated which allow the software developed on the IBM PCs to be transferred and run on a multibus 8086 computer.

Cooper, H. W.↗
NASA NTRS1987

SAGA: A project to automate the management of software production systems

The Software Automation, Generation and Administration (SAGA) project is investigating the design and construction of practical software engineering environments for developing and maintaining aerospace systems and applications software. The research includes the practical organization of the software lifecycle, configuration management, software requirements specifications, executable specifications, design methodologies, programming, verification, validation and testing, version control, maintenance, the reuse of software, software libraries, documentation, and automated management.

Campbell, Roy H.↗
NASA NTRS1987

Software-implemented fault insertion: An FTMP example

This report presents a model for fault insertion through software; describes its implementation on a fault-tolerant computer, FTMP; presents a summary of fault detection, identification, and reconfiguration data collected with software-implemented fault insertion; and compares the results to hardware fault insertion data. Experimental results show detection time to be a function of time of insertion and system workload. For the fault detection time, there is no correlation between software-inserted faults and hardware-inserted faults; this is because hardware-inserted faults must manifest as errors before detection, whereas software-inserted faults immediately exercise the error detection mechanisms. In summary, the software-implemented fault insertion is able to be used as an evaluation technique for the fault-handling capabilities of a system in fault detection, identification and recovery. Although the software-inserted faults do not map directly to hardware-inserted faults, experiments show software-implemented fault insertion is capable of emulating hardware fault insertion, with greater ease and automation.

Czeck, Edward W.↗
NASA NTRS1987

Development of a comprehensive software engineering environment

The generation of a set of tools for software lifecycle is a recurring theme in the software engineering literature. The development of such tools and their integration into a software development environment is a difficult task because of the magnitude (number of variables) and the complexity (combinatorics) of the software lifecycle process. An initial development of a global approach was initiated in 1982 as the Software Development Workbench (SDW). Continuing efforts focus on tool development, tool integration, human interfacing, data dictionaries, and testing algorithms. Current efforts are emphasizing natural language interfaces, expert system software development associates and distributed environments with Ada as the target language. The current implementation of the SDW is on a VAX-11/780. Other software development tools are being networked through engineering workstations.

Hartrum, Thomas C.↗
NASA NTRS1988

An experiment in software reliability: Additional analyses using data from automated replications

A study undertaken to collect software error data of laboratory quality for use in the development of credible methods for predicting the reliability of software used in life-critical applications is summarized. The software error data reported were acquired through automated repetitive run testing of three independent implementations of a launch interceptor condition module of a radar tracking problem. The results are based on 100 test applications to accumulate a sufficient sample size for error rate estimation. The data collected is used to confirm the results of two Boeing studies reported in NASA-CR-165836 Software Reliability: Repetitive Run Experimentation and Modeling, and NASA-CR-172378 Software Reliability: Additional Investigations into Modeling With Replicated Experiments, respectively. That is, the results confirm the log-linear pattern of software error rates and reject the hypothesis of equal error rates per individual fault. This rejection casts doubt on the assumption that the program's failure rate is a constant multiple of the number of residual bugs; an assumption which underlies some of the current models of software reliability. data raises new questions concerning the phenomenon of interacting faults.

Dunham, Janet R.↗
NASA NTRS1987

Investigation into the development of computer aided design software for space based sensors

The described effort is phase one of the development of a Computer Aided Design (CAD) software to be used to perform radiometric sensor design. The software package will be referred to as SCAD and is directed toward the preliminary phase of the design of space based sensor system. The approach being followed is to develop a modern, graphic intensive, user friendly software package using existing software as building blocks. The emphasis will be directed toward the development of a shell containing menus, smart defaults, and interfaces, which can accommodate a wide variety of existing application software packages. The shell will offer expected utilities such as graphics, tailored menus, and a variety of drivers for I/O devices. Following the development of the shell, the development of SCAD is planned as chiefly selection and integration of appropriate building blocks. The phase one development activities have included: the selection of hardware which will be used with SCAD; the determination of the scope of SCAD; the preliminary evaluation of a number of software packages for applicability to SCAD; determination of a method for achieving required capabilities where voids exist; and then establishing a strategy for binding the software modules into an easy to use tool kit.

Pender, C. W.↗
NASA NTRS1989

Study of a unified hardware and software fault-tolerant architecture

A unified architectural concept, called the Fault Tolerant Processor Attached Processor (FTP-AP), that can tolerate hardware as well as software faults is proposed for applications requiring ultrareliable computation capability. An emulation of the FTP-AP architecture, consisting of a breadboard Motorola 68010-based quadruply redundant Fault Tolerant Processor, four VAX 750s as attached processors, and four versions of a transport aircraft yaw damper control law, is used as a testbed in the AIRLAB to examine a number of critical issues. Solutions of several basic problems associated with N-Version software are proposed and implemented on the testbed. This includes a confidence voter to resolve coincident errors in N-Version software. A reliability model of N-Version software that is based upon the recent understanding of software failure mechanisms is also developed. The basic FTP-AP architectural concept appears suitable for hosting N-Version application software while at the same time tolerating hardware failures. Architectural enhancements for greater efficiency, software reliability modeling, and N-Version issues that merit further research are identified.

Lala, Jaynarayan↗