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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

DuraMAT FY24 Annual Report: Five Results to Help America's Photovoltaic Industry

The Durable Module Materials Consortium's overarching goal is to understand photovoltaic (PV) module degradation and enable high-energy-yield modules with a 50-year lifespan. One of DuraMAT's milestones this year was to identify cases where the whole of DuraMAT really mattered and made an impact that was greater than the sum of the project results. We identified five key results that demonstrate progress toward enabling 50-year modules for a resilient PV industry: 1) Resilient PV Systems; 2) Proactive Materials Screening; 3) Understanding Wear-Out; 4) Identifying Which Cracks Matter; and 5) Software Tools and Data Resources This annual report summarizes these key results, as well as reviewing our other ongoing work in fiscal year 2024.

14 SOLAR ENERGY↗
DOE OSTI2022

INN Airfoil Tools

This software package contains code to perform airfoil inverse shape design using a sparsified invertible neural network model. This is a specialized deep learning architecture that enables both network weights to be shared to evaluate forward or inverse passes through the network. As a design tool, this network allows practitioners to specify desired aerodynamic and structural properties and generate shapes that satisfy those properties. The invertible neural network is accompanied with tuned parameters as well as software tools to train new models as needed.

Glaws, Andrew↗
DOE OSTI2015

High Energy Physics Forum for Computational Excellence: Working Group Reports (I. Applications Software II. Software Libraries and Tools III. Systems)

Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP community to develop an effective response to a series of expected challenges. In order to help shape the desired response, the HEP Forum for Computational Excellence (HEP-FCE) initiated a roadmap planning activity with two key overlapping drivers -- 1) software effectiveness, and 2) infrastructure and expertise advancement. The HEP-FCE formed three working groups, 1) Applications Software, 2) Software Libraries and Tools, and 3) Systems (including systems software), to provide an overview of the current status of HEP computing and to present findings and opportunities for the desired HEP computational roadmap. The final versions of the reports are combined in this document, and are presented along with introductory material.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

High Energy Physics Forum for Computational Excellence: Working Group Reports (I. Applications Software II. Software Libraries and Tools III. Systems)

Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP community to develop an effective response to a series of expected challenges. In order to help shape the desired response, the HEP Forum for Computational Excellence (HEP-FCE) initiated a roadmap planning activity with two key overlapping drivers -- 1) software effectiveness, and 2) infrastructure and expertise advancement. The HEP-FCE formed three working groups, 1) Applications Software, 2) Software Libraries and Tools, and 3) Systems (including systems software), to provide an overview of the current status of HEP computing and to present findings and opportunities for the desired HEP computational roadmap. The final versions of the reports are combined in this document, and are presented along with introductory material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2014

Software Quality Metrics for Geant4: An Initial Assessment - Paper 122

In the context of critical applications, such as shielding and radiation protection, ensuring the quality of simulation software they depend on is of utmost importance. The assessment of simulation software quality is crucial both to determine its adoption in experimental applications and to guarantee reproducibility of outcome over time. Geant4 is a simulation system used in a wide range of experimental applications, some of which, such as radiation protection and biomedical studies, may involve critical use cases and would especially profit from an objective assessment of the software quality. In this study, we present the first results from an ongoing analysis of Geant4 code based on established software metrics from the perspective of software engineering. The analysis evaluates the current status of the code to quantify its characteristics with respect to documented quality standards; further appraisals concern evolutions over a series of release distributions. The quantitative assessment of the software is initially focused on a subset of Geant4 packages, which play a key role in scientific applications and are representative of different software development processes. We describe the chosen software metrics that map the entities of a software system to numeric values through mathematical definitions, quantifying software attributes ranging from functionality to maintainability. To measure such metrics, we exploited a set of software metrics tools, i.e. programs that implement a set of software metrics definitions. They allow software engineers to assess a software system by extracting the required attributes from the software and providing the corresponding metric values. To correlate software metrics values in a well-defined way, we used software quality standard models, such as the ISO/IEC 9126 standard, which aggregate numerical values to aid quality analysis and assessment. With this work we aim to create a baseline for evaluating correlations between software quality embedded in the Geant4 development process and simulation observables produced by Geant4-based applications. Furthermore, we intend to highlight what metrics are most effective at evaluating radiation transport software quality. We are confident that the result will provide constructive guidance both to improve key software tools, such as Geant4, and to estimate their contribution in risk analysis concerning sensitive applications. The remainder of this paper is structured as follows. We first discuss the approach adopted to fulfil our assessment. Then, we present the setup of our experiments and the way we collected data. We provide an initial interpretation of a subset of data resulting from measurements made on the selected Geant4 packages. As the analysis is still ongoing at the time of submitting this abstract, some results will be documented in the final paper and in the conference presentation. With this work we aim to create a proper Geant4 data set for evaluating its software characteristics and identifying both strengths and weaknesses. In this initial study, we considered the geometry and processes packages, which play a major role in most simulation applications. The data analysis is in progress at the time of writing; its complexity is related to the differences among software metrics tools, to the large amount of data to be evaluated and to the pioneering character of this project. We are confident that the results will provide valuable indications for the Geant4 user community and constructive guidance to improve key Geant4 packages. Other Monte Carlo codes could profit from the methodology developed in this pilot project for similar assessments of their software quality. At the end of this study, we intend to create a baseline for evaluating correlations between software quality embedded in the Geant4 development process and simulation observables produced by Geant4-based applications. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Software Development: A Tool for Smart Integration of Solar Power (Final Report)

As part of its SunShot funded Grid Assessor work Kevala assembled a team with deep electricity market, solar, software and product expertise to address a significant problem - reducing the risk of investing in solar by determining the inherent value of solar electricity based on the location where it is produced. Kevala’s Grid Assessor product is now in the market transforming the way solar assets are proposed, assessed, and financed, resulting in lower capital costs, the opening of new markets, and the streamlining of siting in the utility scale portion of the solar industry. Grid assessor accomplishes this by using detailed electricity infrastructure data, pricing information, GIS mapping, and proprietary algorithms to lower financial risk by providing transparency into the current and future value of projects based on their location.

14 SOLAR ENERGY↗
DOE OSTI2016

Hydropower Biological Evaluation Tools

This software is a set of analytical tools to evaluate the physical and biological performance of existing, refurbished, or newly installed conventional hydro-turbines nationwide where fish passage is a regulatory concern. The current version is based on information collected by the Sensor Fish. Future version will include other technologies. The tool set includes data acquisition, data processing, and biological response tools with applications to various turbine designs and other passage alternatives. The associated database is centralized, and can be accessed remotely. We have demonstrated its use for various applications including both turbines and spillways.

Source record↗
DOE OSTI2025

Open Source Software Prevalence Ingest Tool

The OSSP Ingest Tool accepts user-input organizational information, ingests IT/OT asset lists in Excel format, and ingests the associated CycloneDX SBOM's. It then performs analytics demonstrating the ability to answer the follow research questions: o RQ1. Ability to identify all OSS services running on, and all OSS components present within, an OT device o RQ1a: Ability to differentiate multiple versions of the same OSS component within each OT device. o RQ1b: Ability to differentiate running from not-running OSS components. o RQ1c: Ability to differentiate based on the originator of the component, because a supplier may have modified it after retrieval from the upstream software source. o RQ2. Ability to correlate the identity of a single OSS component across multiple OT devices, mitigating common name variations such as differences in capitalization, '-' vs '_', and so on. o RQ3. Ability to perform subset analysis of OSS components across multiple OT devices o RQ3a: Ability to perform subset analysis across OSS libraries, generating density & distribution graphs to identify commonly-used libraries and outliers. o RQ3b: Ability to perform subset analysis of a single OSS library, generating density & distribution by CI sector, by device type, by device make/model, and/or by firmware version. o RQ3c: Ability to perform subset analysis by grouping OSS libraries according to programming language, then overlay with RQ4b. o RQ3d: Ability to perform subset analysis by OSS upstream source, providing insight into degree of modifications performed by suppliers. o RQ4. Ability to identify dependencies (transitive and direct) of each differentiated OSS library within each OT device, and enable RQ1,2,3 iteratively for dependencies. o RQ1. Ability to identify all OSS services running on, and all OSS components present within, an OT device o RQ1a: Ability to differentiate multiple versions of the same OSS component within each OT device. o RQ1b: Ability Page

Kapadia, Shayna [Lawrence Livermore National Labor↗
DOE OSTI2016

Combining On-Line Characterization Tools with Modern Software Environments for Optimal Operation of Polymerization Processes

Here, this paper discusses the initial steps towards the formulation and implementation of a generic and flexible model centric framework for integrated simulation, estimation, optimization and feedback control of polymerization processes. For the first time it combines the powerful capabilities of the automatic continuous on-line monitoring of polymerization system (ACOMP), with a modern simulation, estimation and optimization software environment towards an integrated scheme for the optimal operation of polymeric processes. An initial validation of the framework was performed for modelling and optimization using literature data, illustrating the flexibility of the method to apply under different systems and conditions. Subsequently, off-line capabilities of the system were fully tested experimentally for model validations, parameter estimation and process optimization using ACOMP data. Experimental results are provided for free radical solution polymerization of methyl methacrylate.

42 ENGINEERING↗
DOE OSTI2020

HL-LHC Computing Review: Common Tools and Community Software

Common and community software packages, such as ROOT, Geant4 and event generators have been a key part of the LHC's success so far and continued development and optimisation will be critical in the future. The challenges are driven by an ambitious physics programme, notably the LHC accelerator upgrade to high-luminosity, HL-LHC, and the corresponding detector upgrades of ATLAS and CMS. In this document we address the issues for software that is used in multiple experiments (usually even more widely than ATLAS and CMS) and maintained by teams of developers who are either not linked to a particular experiment or who contribute to common software within the context of their experiment activity. We also give space to general considerations for future software and projects that tackle upcoming challenges, no matter who writes it, which is an area where community convergence on best practice is extremely useful.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

MicroBooNE Public Data Sets: a Collaborative Tool for LArTPC Software Development

Among liquid argon time projection chamber (LArTPC) experiments MicroBooNE is the one that continually took physics data for the longest time (2015-2021), and represents the state of the art for reconstruction and analysis with this detector. Recently published analyses include oscillation physics results, searches for anomalies and other BSM signatures, and cross section measurements. LArTPC detectors are being used in current experiments such as ICARUS and SBND, and being planned for future experiments such as DUNE. MicroBooNE has recently released to the public two of its data sets, with the goal of enabling collaborative software developments with other LArTPC experiments and with AI or computing experts. These data sets simulate neutrino interactions on top of off-beam data, which include cosmic ray background and noise. The data sets are released in two formats: the native art/ROOT format used internally by the collaboration and familiar to other LArTPC experts, and the HDF5 format which contains reduced and simplified content and is suitable for usage by the broader community. This contribution presents the open data sets, discusses their motivation, the technical implementation, and the extensive documentation -- all inspired by FAIR principles. Finally, opportunities for collaborations are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics

Data package for Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon This data is published under a CC0 license. The authors encourage data reuse and request attribution by referencing the below citations for the data packages and associated manuscript. Please cite as: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. GLBRC Soil Yearlong Incubation 13C-SIP-Lipidomics. [Data Set] PNNL DataHub. doi: Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. MSV000097435: GLBRC soil yearlong incubation 13C-SIP-Lipidomics [Data Set] MassIVE. doi:10.25345/C57659T3K Rempfert KR, Bell SL, Kasanke CP, Kyle JE, Hofmockel KS. 2025. Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon. In Prep This data package consists of compound-specific 13C SIP-lipidomics data from a yearlong tracer incubation experiment designed to investigate microbial lipid persistence in switchgrass bioenergy crop soils. In order to explore how lipid structure may modulate the persistence of C in soil lipids, we leveraged soils from two sites (Michigan - sandy texture, Wisconsin - silty texture) operated by the U.S. Department of Energy-funded Great Lakes Bioenergy Research Center (GLBRC). These sites had comparable climates, identical management practices, but contrasting soil textures, allowing us to assess the variability of lipid accrual or degradation in soils as well as provide insight regarding the degree to which edaphic properties may regulate the retention of soil lipids. Untargeted lipidomics analyses were performed to identify 13C-labeled lipids in the soil microbiome after long-term incubation. Soils were supplemented with 100 micrograms glucose per gram dry soil (99 atom % 13C or natural abundance for paired control) and incubated; samples were collected two months and one year after glucose addition. Lipid extracts (MPLEx) were analyzed by LC-MS/MS and identified using LIQUID. Calculation of isotopic enrichment of lipids was performed by targeted approach using TarMet to quantify lipid isotopologues and IsoCorrectoR to correct for natural abundance isotopes. Contents: Data package contents reported here are the first version and contain downstream analysis files for the raw LC-MS mass spectrometry files (.mzXML) deposited at the MassIVE database repository under accession MSV000097435 (80 experimental runs; 5.85 GB) | MassIVE DOI: 10.25345/C57659T3K. Support files include the additional data download 'Read Me' file containing data descriptor information. Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. Data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location. Available Data Downloads (0.3 GB): "GLBRC soil yearlong incubation 13C-SIP-Lipidomics_readme.txt" - 'Read Me' data package content file (txt) "GLBRC_DataPackage_analysis files" - Data processing files (Rmd) and saved intermediate data processing outputs (rds, csv, xlsx) "GLBRC_13C_lipidomics_dataset.xlsx" - processed data in tabular format (xlsx) Linked Software: LIQUID LC-MS Analysis Software | 10.5281/zenodo.6459462 Lipid Mini-On Software Tools | 10.5281/zenodo.1492803 pmartR Omics Statistical Software | 10.5281/zenodo.6108667 xcms (v4.3.3) TarMet (v1.1.1) IsoCorrectoR (1.24.0) Funding Acknowledgments: This research was supported by an Early Career Research Program award funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research (OBER) Genomic Science program under FWP 68292, FWP 07880 and EMSL Exploratory Research Project 51095. A portion of this work was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by OBER and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RLO1830.

Rempfert, Kaitlin R [Pacific Northwest National La↗
DOE OSTI2020

Experiences with a Flexible User Research Process to Build Data Change Tools

Scientific software development processes are understood to be distinct from commercial software development practices due to uncertain and evolving states of scientific knowledge. Sustaining these software products is a recognized challenge, but under-examined is the usability and usefulness of such tools to their scientific end users. User research is a well-established set of techniques (e.g., interviews, mockups, usability tests) applied in commercial software projects to develop foundational, generative, and evaluative insights about products and the people who use them. Currently these approaches are not commonly applied and discussed in scientific software development work. The use of user research techniques in scientific environments can be challenging due to the nascent, fluid problem spaces of scientific work, varying scope of projects and their user communities, and funding/economic constraints on projects.In this paper, we reflect on our experiences undertaking a multi-method user research process in the Deduce project. The Deduce project is investigating data change to develop metrics, methods, and tools that will help scientists make decisions around data change. There is a lack of common terminology since the concept of systematically measuring and managing data change is under explored in scientific environments. To bridge this gap we conducted user research that focuses on user practices, needs, and motivations to help us design and develop metrics and tools for data change. This paper contributes reflections and the lessons we have learned from our experiences. We offer key takeaways for scientific software project teams to effectively and flexibly incorporate similar processes into their projects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Automating Software Productivity Planning: Lightweight Tools for Upgrading Team Practices

A lightweight iterative workflow, called Productivity and Sustainability Improvement Planning (PSIP) has been developed to assist software teams with employing good software engineering practices. Three PSIP tools automate practice summarization, self-assessment, and progress tracking to enhance team engagement around software process improvement: Reposcanner, RateYourProject (RYP) and Progress Tracking Cards (PTCs) respectively. Reposcanner is a data analysis tool. RYP is an interactive self-assessment tool that provides an easy-to-use entry point to the PSIP process. Once process improvements are identified, PTCs are created by teams to measure outcomes and progression toward their goals. We present an exemplifying case study with a software team where these tools have been put to use, along with a description of the tools, and future plans for further improvements.

Raybourn, Elaine↗