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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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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 OSTI2020

Modern Software Engineering and Research [Slides]

The goals of this teaching workshop are for the learners to leave with a broad view of University curriculum, successes and limitations, and the state of industry; an awareness of grand challenges in software engineering; and an awareness of current approaches to address those challenges.

42 ENGINEERING↗
DOE OSTI2026

FAIR Data Meets FAIR Software

Modern scientific research is increasingly defined by the interplay between data, software, and the workflows that connect them. Yet while the FAIR (Findable, Accessible, Interoperable, Reusable) principles have become foundational for scientific data stewardship, the same level of structure and expectation has only recently begun to extend to research software. This talk covers why and how FAIR principles are being applied to data and software to support data reuse. It outlines the gaps in current sharing norms, the growing federal emphasis on persistent identifiers and public access, and the opportunities created when datasets, computational workflows, code, and models are linked through rich, standardized metadata. Practical implementation pathways for the EIC and JLab communities are described, including datacards for structured dataset documentation and provenance-aware workflows. By aligning data lifecycle management with FAIR-aligned software practices, the scientific community can advance toward autonomous knowledge graphs, generative workflows, and high-quality, AI-ready scientific datasets.

McSpadden, Diana [Thomas Jefferson National Accele↗
DOE OSTI2025

SUNSet: The Software Understanding for National Security Dataset Repo

SAND2025-00511O SUNSet: The Software Understanding for National Security Dataset Repo serves as a repository for software understanding researchers to conduct systematic research in the field. It provides a platform for storing questions, answers, and scripts related to software programs, supporting research in software understanding. The repository is a nascent effort aimed at exploring the support needed by researchers and documenting how software understanding questions can be addressed using existing tools. The software consists of a simple database and front end interface for easy access and management of the stored information. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Amon, Tod [Sandia National Lab. (SNL-CA), Livermor↗
DOE OSTI2021

Position Papers for the ASCR Workshop on the Science of Scientific-Software Development and Use

Software is an increasingly important component in the pursuit of scientific discovery. Both its development and use are essential activities for many scientific teams. At the same time, very little scientific study has been conducted to understand, characterize, and improve the development and use of software for science. Computational science teams have diversified over time to include contributions from domain scientists who provide expertise in scientific and engineering disciplines, applied mathematicians and computer scientists who provide optimal algorithms and data structures, and software and data engineers who provide methodologies and tools adapted and adopted from other software domains. These diverse contributions have enabled tremendous advances in the pursuit of scientific discovery, even as models, computer architectures, and software environments have become more complicated. With this increasing diversity, we believe the next opportunity for qualitative improvement comes from applying the scientific method to understanding, characterizing, and improving how scientific software is developed and used. We believe that this pursuit requires expertise from computational scientists themselves, and from the cognitive and social sciences as well as the software engineering research community. As we look to increase the productivity and sustainability of the scientific-software-development-and-use cycle, a more systematic application of the scientific method to understand processes for software development and use will be a valuable tool to guide future work and result in more usable and sustainable software. This workshop will bring together computer scientists, software engineering researchers, computational scientists, applied mathematicians, social scientists, cognitive scientists, and others, to explore how we can conduct such systematic investigations, what can be learned, and how doing so will benefit the scientific enterprise. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees — from DOE, industry, and academia — will produce a report for ASCR that summarizes the findings of the workshop.

42 ENGINEERING↗
DOE OSTI2023

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Market Research Study: Applications of ASCR HPC Software

The Department of Energy (DOE)’s Advanced Scientific Computing Research (ASCR) program has developed hundreds of software tools for high performance computing (HPC). Although many HPC hardware advances have permeated the market, such as CPUs, GPUs, TPUs and ASICs, the software developed by DOE for different HPC applications has not necessarily been mined. The DOE is interested in making its HPC software portfolio available to the public in order to maximize the value of what has been developed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

LSST Undergraduate Internships at Fermilab

The LSST Data Science for Undergraduate summer internship program focuses on data-driven astronomy for undergraduates at Fermilab’s Cosmic Physics Center. The internship activities focus on the development and implementation of data-driven investigatory techniques that will aid in LSST science, as well as prepare the undergraduates for future work in LSST. In particular, the internship activities include a number of opportunities for undergraduates to learn other skills critical for working on LSST --- data science research techniques, software development and engineering, science communication training.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry

Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. However, the large volume of these rich data challenges existing data storage and access technologies, therefore precluding informatics advancements. Here we present MZA™ (pronounced m-za), the mass-to-charge (m/z) generic data storage and access tool designed to facilitate software development and artificial intelligence research in multidimensional mass spectrometry measurements. Composed by a data conversion tool and a simple file structure based on the HDF5 format, MZA provides easy, cross-platform and efficient programmatic access to raw MS-data, enabling fast development of new tools in data science programming languages such as Python and R. The software executable and example Python and R scripts are freely available at https://github.com/PNNL-m-q/mza.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

LLNL Response to the DOE ASCR RFI, "Stewardship of Software for Scientific and High-Performance Computing"

For decades, Lawrence Livermore National Laboratory (LLNL) has been engaged in significant research, development, and support for software to enable scientific computing and, particularly, the use of high performance computing (HPC) in the NNSA mission space. In particular, the move in the mid-1990’s to simulation as a leading component of stockpile stewardship through the ASCI and the successor ASC programs, as well as the need for reliable data acquisition and control software for the National Ignition Facility, have been important drivers in building expertise in production-quality software development at LLNL. LLNL has also been a leader in the DOE SciDAC FASTMath Institute and the DOE Exascale Computing Project (ECP), both of which have striven to make scientific computing software – in particular, the enabling technologies underpinning simulation capabilities – more widely adopted and sustainable. As such, we believe that our experience can inform the broader goal of software stewardship for scientific and high-performance computing. LLNL strongly supports the formation of a new DOE ASCR program element in software stewardship and sustainment. Historically, DOE ASCR has funded applied mathematics and computer science research that has led to the development of important new capabilities and algorithms that are expressed as artifacts in research software. Such frameworks, libraries, and tools have seldom been directly funded to address the important issues of code maintenance, documentation, robustness, and community building. Software engineering and support have typically been done on the side in support of the ASCR-driven research products. DOE funding priorities have been slow to recognize that good software engineering, the kind that ensures research investments have more adoption and longevity, requires significant resources. Based upon our experiences, we have prepared this response to highlight the concerns and issues we believe to be important as DOE ASCR considers its role in scientific software stewardship. We believe that role is important and will require a significant investment of new funding to legitimately support the technologies past and future DOE ASCR investments have and will produce to facilitate their uptake and adoption in the broader scientific computing community. Following a summary of our involvement in scientific software development, the remainder our response is organized around the nine topics specifically identified in the RFI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

HIPPO – A Software Platform for Electricity Market Research and Development

The goal of this project is to provide Regional transmission organizations (RTOs) and independent system operators (ISOs) a market design and prototyping software, High-Performance Power-Grid Optimization (HIPPO), that they can evaluate electricity market design options, calculate market planning strategies and operational performance. With the high standards and strict reliability requirements for operating power systems, impacts of new technologies need to be fully investigated prior to any consideration for adoption. A market design and prototyping software tool which can be used to prototype electricity market design options, to calculate market planning strategies and operational performance with high precision, and to investigate the impacts for integrating future power grid technologies will be valuable to RTOs/ISOs who operate power systems, to vendors like GE and ABB who provide the market solvers, and to market participants and researchers who are actively doing market research. HIPPO is a such tool that can be used to improve the current market operations and provide capabilities for rigorous forward-looking design and prototyping of next-generation energy markets. HIPPO has a high-resolution model for the day-ahead SCUC, which was validated with MISO and GE-Grid Solutions. HIPPO is built with parallel and distributed computing capabilities and can be executed in both multi-thread and high-performance computing (HPC) settings. This capability provides fast solution speed necessary to handle the larger and more complex SCUC problems of real-world cases and the potentially growing size and complexity of future scenarios. In addition, HIPPO has a concurrent optimizer (CO) which manages multiple algorithm executions simultaneously and leverages the advantages from different algorithms. This structure provides flexibility to better benchmark competing approaches. Highly accurate market model, fast solution technologies and flexible model and algorithm control are the features which will make HIPPO an extensible platform for developing and testing multiple approaches to meet a wide range of future market needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Guiding the choice of informatics software and tools for lipidomics research applications

Progress in mass spectrometry lipidomics has led to a rapid proliferation of studies across biology and biomedicine. These generate extremely large raw datasets requiring sophisticated solutions to support automated data processing. To address this, numerous software tools have been developed and tailored for specific tasks. However, for researchers, deciding which approach best suits their application relies on ad hoc testing, which is inefficient and time consuming. Here we first review the data processing pipeline, summarizing the scope of available tools. Next, to support researchers, LIPID MAPS provides an interactive online portal listing open-access tools with a graphical user interface. This guides users towards appropriate solutions within major areas in data processing, including (1) lipid-oriented databases, (2) mass spectrometry data repositories, (3) analysis of targeted lipidomics datasets, (4) lipid identification and (5) quantification from untargeted lipidomics datasets, (6) statistical analysis and visualization, and (7) data integration solutions. Detailed descriptions of functions and requirements are provided to guide customized data analysis workflows.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Solar Automated Permit Processing Software for Distributed PV (Cooperative Research and Development Final Report, CRADA Number CRD-19-00825)

NREL and its project partners built and commercialized the novel Solar Automated Permitting Processing Plus (SolarAPP+) software platform that delivers instant residential rooftop solar permits. The tool provides installers with a standard portal for entering permit information for residential solar systems across all Authorities Having Jurisdiction (AHJs) using SolarAPP+, thereby providing a streamlined plan review form, transparency into permitting timelines, and required specifications. The project has proven to reduce permitting timelines from as many as 20 business days to zero, delivering solar projects faster in the four participating AHJs using the platform. Streamlining permitting timelines, all else equal, results in consumers installing their systems and reducing their electricity bills faster. The continued expansion of SolarAPP+ features and adoption nationwide will expand the benefits of the SolarAPP+ beyond the current user base.

14 SOLAR ENERGY↗
DOE OSTI2024

Evaluating Methods of Software Bill of Materials Generation to Enhance Nuclear Power Plant Cybersecurity

Instrumentation and control (I&C) systems in nuclear power plants (NPPs) are potential targets of cyberattacks and can prove deleterious for the safety of the NPPs. A Software Bill of Materials (SBOM) provides a detailed list of the various components and their dependencies in software, which helps in vulnerability and risk assessment for cyber hygiene and situational awareness. For an NPP, the process of generating an accurate SBOM report can be complex due to the legacy systems and firmware binaries involved. While most current SBOM tools are focused more on modern internet technology software, this research provides insights and guidelines for an NPP to generate an accurate and efficient SBOM. Here, the paper proposes a new methodology to help NPPs categorize software and use appropriate tools to generate SBOMs for their digital I&C systems.

SBOM↗
DOE OSTI2021

Fixed-Energy Response-Function Analysis with Multi-Efficiency (FRAM) Software, Version 6

Researchers at Los Alamos National Laboratory have developed FixedEnergy Response- Function Analysis with Multiple Efficiency (FRAM), a powerful software tool for gamma-ray spectrometry isotopic analysis. This tool leverages Los Alamos expertise in nuclear safeguards, radiation detection systems, and related analysis techniques. A household name in the non-destructive assay community for over two decades, FRAM determines a special nuclear material source's isotopic composition by analyzing gamma-ray spectra. Los Alamos researchers have released the latest version of FRAM that incorporates several updates to the 2013 major release of FRAM, Version 5.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

DevOps Pragmatic Practices and Potential Perils in Scientific Software Development

The DevOps movement, which aims to accelerate the continuous delivery of high-quality software, has taken a leading role in reshaping the software industry. Likewise, there is growing interest in applying DevOps tools and practices in the domains of computational science and engineering (CSE) to meet the ever-growing demand for scalable simulation and analysis. Translating insights from industry to research computing, however, remains an ongoing challenge; DevOps for science and engineering demands adaptation and innovation in those tools and practices. There is a need to better understand the challenges faced by DevOps practitioners in CSE contexts in bridging this divide. To that end, we conducted a participatory action research study to collect and analyze the experiences of DevOps practitioners at a major US national laboratory through the use of storytelling techniques. We share lessons learned and present opportunities for future investigation into DevOps practice in the CSE domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

General Applications for Hamilton Vantage (GenApps for Vantage) v0.6.1

General applications for Hamilton Vantage is a flexible liquid handling method used to automate the most widely applicable types of automated liquid transfers. General applications can also be used as a tool to onboard new fully-automated workflows by breaking them down step by step into single transfers. The goal of General Applications is to make using the Hamilton Vantage liquid handler as easy & practical as using a handheld pipette for the end user. The software supports plate-to-plate transfers for a variety of method types including: Stamp: One-to-One, Stamp: One-To-Many, Split, Combine, Hitpick, and Qtray plating. General Applications eliminates the need for automation engineers to customize individual methods for each new workflow that gets onboarded. Steps can be customized within GenApps according to the needs of the researcher. The software utilizes a GUI to prompt the users to input variables – Allowing for flexible control over plate types, transfer volumes, number of replicates, tip types, liquid classes, mixing steps, aspiration/dispense heights and more. General Applications also generates a deck image and setup instructions to guide the researcher on how to load the deck and start the instrument.

Yoder, Sam↗
DOE OSTI2021

Unified Nanotechnology Format: One Way to Store Them All

The domains of DNA and RNA nanotechnology are steadily gaining in popularity while proving their value with various successful results, including biosensing robots and drug delivery cages. Nowadays, the nanotechnology design pipeline usually relies on computer-based design (CAD) approaches to design and simulate the desired structure before the wet lab assembly. To aid with these tasks, various software tools exist and are often used in conjunction. However, their interoperability is hindered by a lack of a common file format that is fully descriptive of the many design paradigms. Therefore, in this paper, we propose a Unified Nanotechnology Format (UNF) designed specifically for the biomimetic nanotechnology field. UNF allows storage of both design and simulation data in a single file, including free-form and lattice-based DNA structures. By defining a logical and versatile format, we hope it will become a widely accepted and used file format for the nucleic acid nanotechnology community, facilitating the future work of researchers and software developers. Together with the format description and publicly available documentation, we provide a set of converters from existing file formats to simplify the transition. Finally, we present several use cases visualizing example structures stored in UNF, showcasing the various types of data UNF can handle.

77 NANOSCIENCE AND NANOTECHNOLOGY↗