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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Community Organizations: Changing the Culture in Which Research Software Is Developed and Sustained

Software is the key crosscutting technology that enables advances in mathematics, computer science, and domain-specific science and engineering to achieve robust simulations and analysis for science, engineering, and other research fields. However, software itself has not traditionally received focused attention from research communities; rather, software has evolved organically and inconsistently, with its development largely as by-products of other initiatives. Moreover, challenges in scientific software are expanding due to disruptive changes in computer hardware, increasing scale and complexity of data, and demands for more complex simulations involving multiphysics, multiscale modeling and outer-loop analysis. In recent years, community members have established a range of grass-roots organizations and projects to address these growing technical and social challenges in software productivity, quality, reproducibility, and sustainability. This article provides an overview of such groups and discusses opportunities to leverage their synergistic activities while nurturing work toward emerging software ecosystems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Advancing Scientific Productivity through Better Scientific Software: Developer Productivity and Software Sustainability Report

The Exascale Computing Project (ECP) provides a unique opportunity to advance computational science and engineering (CSE) through an accelerated growth phase in extreme-scale computing. Central to the project is the development of next-generation applications and software technologies that can exploit emerging architectures for optimal performance and provide high-fidelity, multiphysics, multiscale capabilities. However, disruptive changes in computer architectures and the complexities of tackling new frontiers in extreme-scale modeling, simulation, and analysis present daunting challenges to the productivity of software developers and the sustainability of software artifacts. Members of the CSE community - especially at extreme scales but more broadly at all scales of computing - face an urgent need to improve developer productivity, positively impacting product quality, development time, and staffing resources, and software sustainability, reducing the cost of maintaining, sustaining, and evolving software capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Fourth Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4)

This article summarizes motivations, organization, and activities of the Fourth Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4). The WSSSPE series promotes sustainable research software by positively impacting principles and best practices, careers, learning, and credit. This article discusses the code of conduct; the mission and vision statements that were drafted at the workshop and finalized shortly after it; the keynote and idea papers, position papers, experience papers, demos, and lightning talks presented during the workshop; and a panel discussion on best practices. The main part of the article discusses the set of working groups that formed during the meeting, along with contact information for readers who may want to join a group. Lastly, it discusses a survey of the workshop attendees.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Sequenceserver: A Modern Graphical User Interface for Custom BLAST Databases

Comparing newly obtained and previously known nucleotide and amino-acid sequences underpins modern biological research. BLAST is a well-established tool for such comparisons but is challenging to use on new data sets. We combined a user-centric design philosophy with sustainable software development approaches to create Sequenceserver, a tool for running BLAST and visually inspecting BLAST results for biological interpretation. Sequenceserver uses simple algorithms to prevent potential analysis errors and provides flexible text-based and visual outputs to support researcher productivity. Our software can be rapidly installed for use by individuals or on shared servers.

59 BASIC BIOLOGICAL SCIENCES↗
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 OSTI2023

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Giving Research Software Engineers a Larger Stage Through the Better Scientific Software Fellowship

The Better Scientific Software Fellowship (BSSwF) was launched in 2018 to foster and promote practices, processes, and tools to improve developer productivity and software sustainability of scientific codes. The BSSwF’s vision is to grow the community with practitioners, leaders, mentors, and consultants to increase the visibility of scientific software. Over the last five years, many fellowship recipients and honorable mentions have identified as research software engineers (RSEs). Furthermore, case studies from several of the program’s participants illustrate the diverse ways the BSSwF has benefited both the RSE and scientific communities. In an environment where the contributions of RSEs are too often undervalued, we believe that programs such as the BSSwF can help recognize and encourage community members to step outside of their regular commitments and expand on their work, collaborations, and ideas for a larger audience.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Cast of Thousands: How the IDEAS Productivity Project Has Advanced Software Productivity and Sustainability

Computational and data-enabled science and engineering are revolutionizing advances throughout science and society, at all scales of computing. For example, teams in the U.S. Department of Energy’s Exascale Computing Project have been tackling new frontiers in modeling, simulation, and analysis by exploiting unprecedented exascale computing capabilities—building an advanced software ecosystem that supports next-generation applications and addresses disruptive changes in computer architectures. However, concerns are growing about the productivity of the developers of scientific software. Members of the Interoperable Design of Extreme-scale Application Software project serve as catalysts to address these challenges through fostering software communities, incubating and curating methodologies and resources, and disseminating knowledge to advance developer productivity and software sustainability. This article discusses how these synergistic activities are advancing scientific discovery—mitigating technical risks by building a firmer foundation for reproducible, sustainable science at all scales of computing, from laptops to clusters to exascale and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods

We present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++ implements the dynamical cluster approximation (DCA) and its DCA extension with a continuous self-energy. The algorithms capture nonlocal correlations in strongly correlated electron systems, thereby giving insight into high-$T_c$ superconductivity. The code’s scalability allows efficient usage of systems at all scales, from workstations to leadership computers. With regard to the increasing heterogeneity of modern computing machines, DCA++ provides portable performance on conventional and emerging new architectures, such as hybrid CPU–GPU, sustaining multiple petaflops on ORNL’s Titan and CSCS’ Piz Daint supercomputers. Moreover, we show how sustainable and scalable development of the code base has been achieved by adopting standard techniques of the software industry. These include employing a distributed version control system, applying test-driven development and following continuous integration.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2022

Challenges of and Opportunities for a Large Diverse Software Team

A large software team consisting of members with different expertise, skillsets, personalities, ethnicities, and involving collaboration on a large and complex software product presents many technical and cultural challenges, but also provides unique opportunities. In this article, we discuss the essential issues we faced when successfully transforming a collection of various independently developed software libraries into one large integrated product: the eXtreme-scale scientific Software Development Kit (xSDK). Furthermore, we argue it is just as important to pay attention to cultural challenges, such as establishment of reliable communication channels that considers, among others, differences in personalities and backgrounds as well as overcoming geographical separation and time-zone distribution when collaborating, as technical challenges. Finally, we discuss opportunities stemming from participating in a large diverse software team, such as increased internal expertise, variety of skillsets, broadened connections to external experts, and access to a larger pool of ideas or solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Software Sustainability $\&$ High Energy Physics

New facilities of the 2020s, such as the High Luminosity Large Hadron Collider (HL-LHC), will be relevant through at least the 2030s. This means that their software efforts and those that are used to analyze their data need to consider sustainability to enable their adaptability to new challenges, longevity, and efficiency, over at least this period. This will help ensure that this software will be easier to develop and maintain, that it remains available in the future on new platforms, that it meets new needs, and that it is as reusable as possible. This report discusses a virtual half-day workshop on "Software Sustainability and High Energy Physics" that aimed 1) to bring together experts from HEP as well as those from outside to share their experiences and practices, and 2) to articulate a vision that helps the Institute for Research and Innovation in Software for High Energy Physics (IRIS-HEP) to create a work plan to implement elements of software sustainability. Software sustainability practices could lead to new collaborations, including elements of HEP software being directly used outside the field, and, as has happened more frequently in recent years, to HEP developers contributing to software developed outside the field rather than reinventing it. A focus on and skills related to sustainable software will give HEP software developers an important skill that is essential to careers in the realm of software, inside or outside HEP. The report closes with recommendations to improve software sustainability in HEP, aimed at the HEP community via IRIS-HEP and the HEP Software Foundation (HSF).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

CodeScribe Agent

SF-26-086 CodeScribe introduces a structured, multi-stage pipeline that combines deterministic program analysis with LLM-powered translation to enable incremental, testable Fortran-to-C++ migration. First, `code-scribe index` traverses the project directory tree and produces `scribe.yaml` metadata files recording all modules, subroutines, and functions at each level, giving the LLM accurate structural context instead of a hallucinated codebase model. Second, `code-scribe draft` performs the deterministic portion of translation — converting Fortran types to C++ equivalents, replacing `use` statements with `#include` and `using namespace` directives, and detecting constructs requiring special handling — while embedding`scribe-prompt` annotations that guide the LLM through non-trivial cases such as statement-function-to-lambda conversions and `extern "C"` wrapper generation. Third, `code-scribe translate` applies project-specific TOML-based few-shot prompt templates and submits the composed prompt to a pluggable LLM backend (OpenAI, Anthropic, Argonne ARGO, any OpenAI-compatible endpoint, or local Hugging Face checkpoints), producing a C++ source file, a header, and a Fortran-C++ interface file for each translated routine so the codebase compiles and runs correctly throughout the migration. Beyond translation, CodeScribe includes a tool-using coding agent (`code-scribe agent`) with read, bash, edit, and write capabilities, and a bounded loop mode (`code-scribe loop`) that runs repeated stateless agent sessions over a task file with restricted tool access — enabling sustained, auditable software development workflows for broader scientific computing tasks.

Dhruv, Akash [Argonne National Laboratory (ANL), A↗
DOE OSTI2022

The HEP Software Foundation Community

The HEP Software Foundation was founded in 2014 to tackle common problems of software development and sustainability for high-energy physics. In this paper we outline the motivation for the founding of the organisation and give a brief history of its development. We describe how the organisation functions today and what challenges remain to be faced in the future.

Stewart, Graeme A.↗
DOE OSTI2019

The HPC Best Practices Webinar Series

Here, in this contribution, we discuss our experiences organizing the Best Practices for HPC Software Developers (HPC-BP) webinar series, an effort for the dissemination of software development methodologies, tools and experiences to improve developer productivity and software sustainability. HPC-BP is an outreach component of the IDEAS Productivity Project [4] and has been designed to support the IDEAS mission to work with scientific software development teams to enhance their productivity and the sustainability of their codes. The series, which was launched in 2016, has just presented its 22nd webinar. We summarize and distill our experiences with these webinars, including what we consider to be "best practices" in the execution of both individual webinars and a long-running series like HPC-BP. We also discuss future opportunities and challenges in continuing the series.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Basic Research Needs in The Science of Scientific Software Development and Use: Investment in Software is Investment in Science

Increasingly powerful and affordable computing has revolutionized scientific and scholarly discovery across a broad range of fields. Computing relies on software, which has been rapidly growing in scope, diversity, and complexity. At the same time, the methods, processes, and tools used to produce and utilize this essential software are often ad hoc, and the study and improvement of them are often done without the benefit of direct funding or prioritization. Consequently, concerns are growing about the productivity of the developers and users of scientific software, its sustainability, and the trustworthiness of the results that it produces. Increased investment, especially in the characterization and improvement of how scientific software is developed and used, is important for sustaining and improving the impact of software as the scope and complexity of scientific efforts expand. Without this investment, we face the risk of diminishing returns on our software investments because the demands for increased functionality, usability, reliability, and more will not be sufficiently met. The US Department of Energy Office of Science (DOE/SC) is at the forefront of modern software-enabled scientific discovery across numerous areas of computational, experimental, and observational science, including major investments in national user facilities that support these activities. For many years, DOE/SC software investments have provided tremendous value to the scientific community. We want to continue and further improve the value of DOE/SC software efforts by using a scientific approach to understanding and improving how scientific software is developed and used. In December 2021, the DOE/SC Office of Advanced Scientific Computing Research (ASCR) convened a workshop on basic research needs for the Science of Scientific-Software Development and Use (SSSDU). Through keynote presentations, lightning talks, and breakout groups, which built on insights from 124 pre-workshop position papers, participants discussed the current practice of software development, maintenance, evolution, and use, and considered how the scientific method could be used to examine these practices and develop more evidence-based approaches to enhance the impact of software and computing on all areas of science. Workshop participants identified three priority research directions (PRDs) and three important crosscutting themes that center on the following overarching insight: Software has become an essential part of modern science, impacting discoveries, policy, and technological development. To maintain and improve confidence in science delivered via software, we must improve the processes and tools that help us create and use software, and this enhancement requires a deep understanding of the diverse array of teams and individuals doing the work.

97 MATHEMATICS AND COMPUTING↗
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↗