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At least 109 records · Page 6

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↗

Assessing the Heat Transfer Modeling Capabilities of CFD Software for Involute-Shaped Plate Research Reactors

The ongoing efforts to convert High-Performance Research Reactors (HPRRs) using Highly Enriched Uranium (HEU) to Low-Enriched Uranium (LEU) fuel require reliable thermal–hydraulic assessments of modified core designs. The involute-shaped fuel plates used in several major HPRRs present unique modeling challenges due to their compact core geometries and high heat flux conditions. This study evaluates the capability of three commercial CFD tools, STAR-CCM+, COMSOL, and ANSYS CFX, to predict cladding-to-coolant heat transfer using Reynolds-Averaged Navier–Stokes (RANS) methods within the thermal–hydraulic regimes of involute-shaped plate reactors. Broad sensitivity analysis was conducted across a range of reactor-relevant parameters using two turbulence models (k−ϵ and k−ω SST) and different near-wall treatment strategies. The results were benchmarked against the Sieder–Tate correlation and experimental data from historic studies. The codes produced consistent results, showing good agreement with the empirical correlation of Sieder–Tate and the experimental measurements. The findings support the use of these commercial CFD codes as effective tools for assessing the thermal–hydraulic performance of involute-shaped plate HPRRs and guide future LEU core development.

CFD↗

Scientific Open-Source Software Is Less Likely to Become Abandoned Than One Might Think! Lessons from Curating a Catalog of Maintained Scientific Software

Scientific software is essential to scientific innovation and in many ways it is distinct from other types of software. Abandoned (or unmaintained), buggy, and hard to use software, a perception often associated with scientific software can hinder scientific progress, yet, in contrast to other types of software, its longevity is poorly understood. Existing data curation efforts are fragmented by science domain and/or are small in scale and lack key attributes. We use large language models to classify public software repositories in World of Code into distinct scientific domains and layers of the software stack, curating a large and diverse collection of over 18,000 scientific software projects. Using this data, we estimate survival models to understand how the domain, infrastructural layer, and other attributes of scientific software affect its longevity. We further obtain a matched sample of non-scientific software repositories and investigate the differences. We find that infrastructural layers, downstream dependencies, mentions of publications, and participants from government are associated with a longer lifespan, while newer projects with participants from academia had shorter lifespan. Against common expectations, scientific projects have a longer lifetime than matched non-scientific open-source software projects. We expect our curated attribute-rich collection to support future research on scientific software and provide insights that may help extend longevity of both scientific and other projects.

Malviya Thakur, Addi [ORNL] (ORCID:000000022681999↗

ScholarGuard

The ScholarGuard framework aims to address the gap in archiving and preservation efforts for scholarly artifacts beyond traditional research papers, such as software source code, datasets, presentation slides, workflows, protocols, videos, and more. It introduces a prototype system designed to automatically track researchers' outputs across various scholarly productivity portals on the open web, including platforms like GitHub, Slideshare, Figshare, and Wikipedia. The system detects the availability of new scholarly artifacts and applies modern web archiving technology to create a durable archival record, including high-level metadata for each artifact. This metadata is displayed within the system, linking both to the live version and the archived version of the resource, ensuring long-term accessibility and preservation of diverse research outputs. The software serves as a critical tool for preserving the broader spectrum of scholarly contributions, facilitating visibility, searchability, and long-term access to research artifacts beyond the traditional scope of journal publications.

Balakireva, Lyudmila↗

DOE BSSD Performance Management Metrics Report Q1

Microbes play key roles in our biosphere, from driving global nutrient cycling to impacting plant, animal and human health and disease. Complex data from microbial genomes, proteins, and metabolites provide a window into these tiny engines that drive life on our planet. Yet these data are dispersed among researchers’ laboratories and various repositories, making it difficult to access. This calls for new ways of managing data, improving data interoperability, advancing community standards, and creating an infrastructure where data are shared efficiently. We have built the National Microbiome Data Collaborative (NMDC) to advance how scientists create, use, and reuse data to redefine the way we understand and harness the power of microbes. The vision of the National Microbiome Data Collaborative (NMDC) is to drive a microbiome data sharing network connecting data, people, and ideas to advance microbiome innovation and discovery. The NMDC was launched in 2019 and brought together DOE National Laboratories to collaborate across resources, capabilities, and expertise. The NMDC team was strategically assembled to include software developers, microbial researchers, metadata experts, and multi-omics specialists. The diversity of the NMDC team reflects the inherently interdisciplinary nature of microbiome science, and we leverage the strengths of the DOE National Laboratory system. Towards BER’s goal of advancing an iterative systems biology approach to the understanding of microbial genomes, the NMDC serves as a foundation for infrastructure, data standards, and community building. Together with the flagship DOE User Facilities, the Joint Genome Institute (JGI) and the Environmental Molecular Sciences Laboratory (EMSL), we are developing core capabilities in metadata standards for environmental descriptors and sample handling and processing; standardized bioinformatic workflows; an interface for data search and access; and robust community engagement activities. The NMDC production platform supports long-term data infrastructure and community building for BER’s bioenergy and environmental research goals. Our approach leverages lessons learned and an ambitious framework for collaborative, interdisciplinary data infrastructure to support microbiome research. The NMDC supports data, information, and knowledge access through three defined software tools – the Submission Portal, NMDC EDGE, and the Data Portal – driven by community needs. Herein, we describe the value proposition for the microbiome research community, our overarching strategy, and challenges and opportunities for developing the NMDC as both an infrastructure and community engagement program.

59 BASIC BIOLOGICAL SCIENCES↗

Yeast Transformation on Hamilton Vantage (YT Vantage) v1

Our software program is designed for the Hamilton Vantage liquid handling robot, automating the Build step in the Design-Build-Test-Learn (DBTL) cycle for Saccharomyces cerevisiae. This program minimizes human intervention, enabling rapid identification of pathway bottlenecks and genes that enhance verazine production. The program takes competent yeast and plasmid DNA as input and generates an output library of engineered strains compatible with automated colony picking, high-throughput culturing, and chemical extraction for downstream LC-MS analysis. A user-friendly interface, developed using the Hamilton Method Editor software, allows for on-demand parameter customization. By automating this process, our program streamlines the construction of Saccharomyces cerevisiae, reducing manual labor and increasing efficiency. While the manual process is well-documented, integration with robotic automation is less common, making our program a valuable tool for researchers. With this software, we achieved 2-5 fold increases in verazine production, demonstrating its potential to accelerate research in this field.

Louie, Randy [Lawrence Berkeley National Laborator↗

BARC Element Classifier (barc)

SAND2024-02120O This program enumerates and classifies all possible functional elements in several different categories within the Ballistic Asynchronous Reversible Computing (barc) model of computation. barc software is a research tool that is being used to help document the possible digital behaviors of primitive functional elements in the ABRC a.k.a. BARC model of computation. The method of operation of this software leverages elementary concepts and methods from discrete mathematics: combinatorics (permutations), partitions and equivalence classes, symmetry transformations, and the theory of finite groups. Implementation is in Python programming language. 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.

Frank, Michael↗

ORNL Package Testing Program Software Quality Assurance Plan

The Oak Ridge National Laboratory (ORNL) Package Testing Program (PTP) uses commercial off-the-shelf (COTS) software in performing data collection of thermal test results for package designs that contain radioactive materials. Specifically, this software is used to collect temperature data from the furnace, packages, and ambient air to prepare and execute the thermal test specified in 10 CFR 71.73, “Thermal Test.” This software quality assurance (SQA) plan sets forth the guidelines, standards, and procedures that shall be used to provide SQA for PTP software applications. This is a living document that will be maintained for the lifecycle of the PTP program. The SQA plan follows the requirements set forth in ORNL Standards Based Management System (SBMS): Information Technology; Subject Area: Software Quality Assurance. When applicable to the requirements as described in ORNL SBMS, Software Quality Assurance, the software shall be listed in the ORNL Software Registration System (SRS). Exemptions to this SBMS are COTS and firmware that are not modified; spreadsheet applications and personal productivity tools that do not have a utility or safety application, research applications, legacy software, system software, vendor-supplied software used to interface with the vendor’s services, software used within the organization to facilitate processing or management of information, and software developed for applications not specific to the US Department of Energy (DOE).

97 MATHEMATICS AND COMPUTING↗

Automation Scripts for Feeder Analysis using CymPy

SAND2025-00330O Automation Scripts for Feeder Analysis using CymPy is a software tool that uses Python scripts to automate the analysis of power system feeders using CYME software. Utilities and researchers can use it to perform various types of analyses by leveraging the capabilities of CYME. The scripts use the CymPy library to interface with CYME and automate the analysis process. The software uses standard Python libraries along with the Eaton CymPy library. 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

Reno, Matthew↗

Abbreviated Report for 25-FS-011: Switch and Stitch Similar Subgraph Synthesizer

Government institutions utilize software from a wide array of development sources, including those written by large software companies, government contractors, and open-source repositories. Avoiding installation of malicious software components is an important national security endeavor. Automated analysis of previously unseen software is an active research area, and there is much research in the design of systems that compare new software artifacts to a large set of previously seen software records organized by various behaviors they contain. One attractive approach is to turn each compiled software binary into a graph representation and apply a graph similarity model that scores pairs of binaries by their relative similarity. When a pair is deemed similar, it is useful to know why, in the sense of providing explanations to security analysts regarding which portions of the software they should look into further.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Hod Carrier

SAND2023-06720O Hod Carrier is a simple proof-of-concept library for moving data from host to NVIDIA BlueField device memory using remote direct memory access. The Hod Carrier software also facilitates research activities related to the potential uses of NVIDIA BlueField data processing unit devices. Using well-established technologies (e.g., RDMA over Infiniband), it will move data from the host to the data processing unit’s memory. This software is a middleware utility for moving data without regard to its semantic meaning. Its operation is fundamentally unaffected by storage allocation. 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.

SciDAC↗

Probabilistic Impact Assessment and Software Tool Requirements

This research project will address the most pressing uncertainties in modeling and measuring the electric power grid effects of geomagnetic disturbances (GMDs) and the E3 portion of nuclear electromagnetic pulse (EMP). The primary goal is to help decision-makers in the electric power sector have the knowledge and tools they need to most effectively mitigate GMD effects on the North American electric grid, with a secondary focus on EMP response. Primary tasks will involve comprehensive modeling,

24 POWER TRANSMISSION AND DISTRIBUTION↗

QUANT-NET Control Plane Framework (QNCP) v1.0.0

The QUANT-NET Control Plane (QNCP) provides a software framework for expressing and managing quantum network resources. It may be used to orchestrate a physical quantum testbed with real device driver implementations, or it may be used as a proving ground when developing new protocols and management functions. In practice, both approaches may be useful when undertaking research and development in emerging quantum testbeds. While a number of control systems have been developed for specific quantum platform demonstrations, an openly available and general solution for operating quantum networks has not emerged. QNCP is designed to fill this gap. The framework has been designed to provide extensible, modular capabilities that include scheduling, routing, monitoring, and pluggable protocols. A number of reference implementations in each module category have been included in the installable packages; however, the intent is that each of these modules may be extended or re-implemented to meet the needs of the particular deployment or research need. The software is currently being used in the QUANT-NET testbed project, which spans resources between LBNL and UC Berkeley Physics.

Zhang, Liang [Lawrence Berkeley National Laborator↗

Ideas and perspectives: Enhancing research and monitoring of carbon pools and land-to-atmosphere greenhouse gases exchange in developing countries

Carbon (C) and greenhouse gas (GHG) research has traditionally required data collection and analysis using advanced and often expensive instruments, complex and proprietary software, and highly specialized research technicians. Partly as a result, relatively little C and GHG research has been conducted in resource-constrained developing countries. At the same time, these are often the same countries and regions in which climate change impacts will likely be strongest and in which major science uncertainties are centered, given the importance of dryland and tropical systems to the global C cycle. Increasingly, scientific communities have adopted appropriate technology and approach (AT&A) for C and GHG research, which focuses on low-cost and low-technology instruments, open-source software and data, and participatory and networking-based research approaches. Adopting AT&A can mean acquiring data with fewer technical constraints and lower economic burden and is thus a strategy for enhancing C and GHG research in developing countries. However, AT&A can have higher uncertainties; these can often be mitigated by carefully designing experiments, providing clear protocols for data collection, and monitoring and validating the quality of obtained data. For implementing this approach in developing countries, it is first necessary to recognize the scientific and moral importance of AT&A. At the same time, new AT&A techniques should be identified and further developed. All these processes should be promoted in collaboration with local researchers and through training local staff and encouraged for wide use and further innovation in developing countries.

Kim, Dong-Gill↗

PVwindow (Photovoltaic Window Simulator) [SWR-22-01]

PVwindow simulates photovoltaic window properties by allowing the user build stacks of thin film materials that compose the window layers. The only needed inputs are the complex refractive indices and thicknesses of the materials. The software will simulate the optical transmission, front reflection, and back reflection of the stack using the transfer matrix method. Properties specific to PV window optics such as visible transmittance and color are also calculated. The optics code extracts the number of absorbed photons in the PV absorber layer and solves the single diode equation to yield theoretical photovoltaic metrics such as power conversion efficiency, fill factor, open circuit voltage, and short circuit current of the PV window when illuminated at an arbitrary angle or from either side of the stack. The software tool ultimately allows researchers to design photovoltaic windows and simulate their properties. The software also exports files that can be read into LBL Window software or into the EnergyPlus and Open Studio building energy modeling software to determine larger scale energy impacts of PV window integration.

Wheeler, Lance↗

KinCat v.1.0

SAND2024-02099O The software is designed to allow researchers to perform kinetic Monte Carlo (KMC) simulations of catalytic reactions on a 2D lattice. The code is written efficiently to run on a variety of shared memory computing architectures (e.g. GPU, multi-core) and to natively express the full complexity of lateral interactions on reaction rates. The software allows researchers to perform KMC simulations of catalytic reactions on a 2D lattice. It uses parallel shared-memory computing architectures to reduce run-times and allows for simultaneous simulation of multiple independent runs. 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.

Najm, Habib↗

A High-Throughput Computing Infrastructure to Generate Custom, Open Community Geothermal Datasets

The most significant challenge facing geothermal research, development, and deployment is a lack of comprehensive datasets describing the geological and economical properties of North America. Automated knowledge base construction, the process of designing algorithms to analyze text and images to programmatically build new datasets, is one possible solution to this problem. The xDD library of full-text scientific articles (https://xdd.wisc.edu) is one of the largest collections of open and controlled-access scientific documents available for knowledge base construction in the world, but it has been underutilized by experts in geothermal research. The xDD development team attributed the lack of engagement by software developers and geothermal researchers to two perceived shortcomings of the system. First, the workflow for obtaining data from xDD for local development and testing of data mining applications was unnecessarily abstruse and required significant manual intervention by xDD systems administrators. Second, although xDD already held articles from a broad cross-section of scientific literature with an emphasis on the geosciences, it did not have an explicit set of geothermal research documents that could serve as the nucleus of a geothermal data mining application. To address these issues, the Automated Data Extraction PlaTform (ADEPT) was proposed to extend the data distribution capabilities of the xDD system. The ADEPT extension added the following four key features to xDD: 1) integration of National Geothermal Data System (NGDS) documents into the xDD library to provide an explicitly geothermally-themed collection; 2) improved RESTful (i.e., https-protocol driven) web services for external partners to access xDD data for machine learning application development; 3) a web platform for end-users and xDD administrators to coordinate the development of data mining applications from the initial step of browsing available documents to the final stage of deploying a production-quality machine learning application on high-throughput computing infrastructure; and 4) the development of demonstration data mining applications to illustrate the new workflow to potential collaborators. A total of 21,674 geothermal documents from NGDS were fully ingested into the xDD library and the associated metadata is publicly available through the xDD web services; furthermore, the ADEPT web platform is now publicly accessible and fully live at https://xdd.wisc.edu/adept/.

15 GEOTHERMAL ENERGY↗