arXiv subjects

David E. Bernholdt

Publications and source records attributed to David E. Bernholdt.

9 recordsLinked to original sources

arXiv2026

Report of the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

Scientific computing is undergoing rapid transformation as advances in artificial intelligence, heterogeneous computing, automation, and data-intensive research reshape not only computational tools but also the institutions, workforce models, and collaborative practices that support scientific discovery. This report synthesizes insights from the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing, the second in a three-year series focused on strengthening scientific computing ecosystems through socio-technical co-design. Workshop discussions identified four interdependent strategic themes: software ecosystems for AI-enabled scientific discovery; trust, validation, and traceability; human-AI teaming and paradigm shifts; and workforce, pedagogy, and governance. The report translates these themes into eight priorities for community action spanning shared research infrastructure, trust and traceability, user experience, human-AI teaming, workforce development, cross-sector coordination, stewardship and sustainability, and evaluation of scientific value. Together, these priorities outline directions for building scientific computing ecosystems that remain trustworthy, sustainable, innovative, and resilient as AI assumes a growing role in scientific work.

cs.CE↗

arXiv2025

Report of the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design--the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.

cs.CE↗

arXiv2025

Ten Essential Guidelines for Building High-Quality Research Software

High-quality research software is a cornerstone of modern scientific progress, enabling researchers to analyze complex data, simulate phenomena, and share reproducible results. However, creating such software requires adherence to best practices that ensure robustness, usability, and sustainability. This paper presents ten guidelines for producing high-quality research software, covering every stage of the development lifecycle. These guidelines emphasize the importance of planning, writing clean and readable code, using version control, and implementing thorough testing strategies. Additionally, they address key principles such as modular design, reproducibility, performance optimization, and long-term maintenance. The paper also highlights the role of documentation and community engagement in enhancing software usability and impact. By following these guidelines, researchers can create software that advances their scientific objectives and contributes to a broader ecosystem of reliable and reusable research tools. This work serves as a practical resource for researchers and developers aiming to elevate the quality and impact of their research software.

cs.SE↗

arXiv2025

Do Research Software Engineers and Software Engineering Researchers Speak the Same Language?

Anecdotal evidence suggests that Research Software Engineers (RSEs) and Software Engineering Researchers (SERs) often use different terminologies for similar concepts, creating communication challenges. To better understand these divergences, we have started investigating how SE fundamentals from the SER community are interpreted within the RSE community, identifying aligned concepts, knowledge gaps, and areas for potential adaptation. Our preliminary findings reveal opportunities for mutual learning and collaboration, and our systematic methodology for terminology mapping provides a foundation for a crowd-sourced extension and validation in the future.

cs.SE↗

arXiv2024

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. DOE 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, its sustainability, and the trustworthiness of the results that it produces. Members of the IDEAS 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 paper 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.

cs.CY↗

arXiv2022

ECP SOLLVE: Validation and Verification Testsuite Status Update and Compiler Insight for OpenMP

The OpenMP language continues to evolve with every new specification release, as does the need to validate and verify the new features that have been introduced. With the release of OpenMP 5.0 and OpenMP 5.1, plenty of new target offload and host-based features have been introduced to the programming model. While OpenMP continues to grow in maturity, there is an observable growth in the number of compiler and hardware vendors that support OpenMP. In this manuscript, we focus on evaluating the conformity and implementation progress of various compiler vendors such as Cray, IBM, GNU, Clang/LLVM, NVIDIA, Intel and AMD. We specifically address the 4.5, 5.0, and 5.1 versions of the specification.

cs.DC↗

arXiv2022

Giving RSEs 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. BSSwF's vision is to grow the community with practitioners, leaders, mentors, and consultants to increase the visibility of scientific software production and sustainability. Over the last five years, many fellowship recipients and honorable mentions have identified as research software engineers (RSEs). This paper provides case studies from several of the program's participants to illustrate some of the diverse ways 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 BSSwF can be a valuable means to recognize and encourage community members to step outside of their regular commitments and expand on their work, collaborations and ideas for a larger audience.

cs.SE↗

arXiv2019

Cluster, Classify, Regress: A General Method For Learning Discountinous Functions

This paper presents a method for solving the supervised learning problem in which the output is highly nonlinear and discontinuous. It is proposed to solve this problem in three stages: (i) cluster the pairs of input-output data points, resulting in a label for each point; (ii) classify the data, where the corresponding label is the output; and finally (iii) perform one separate regression for each class, where the training data corresponds to the subset of the original input-output pairs which have that label according to the classifier. It has not yet been proposed to combine these 3 fundamental building blocks of machine learning in this simple and powerful fashion. This can be viewed as a form of deep learning, where any of the intermediate layers can itself be deep. The utility and robustness of the methodology is illustrated on some toy problems, including one example problem arising from simulation of plasma fusion in a tokamak.

cs.LG↗

arXiv2018

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.

cs.CY↗