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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 OSTI2022

High Performance Computing Innovation Center Open Source Developer Tools

The High Performance Computing Innovation Center (HPCIC) aims to ease the transition for developers to use open source software provided by the lab. HPCIC Developer Tools is a collection of software, containers, cloud configurations, and associated documentation that make it easy to deploy tutorials or small apps to demonstrate lab-developed software. For example, building a tutorial container that includes lab software and interactive interfaces; a command line or web-based tool that accepts user preferences for the tutorial; supporting tools and software development kits (SDKs) for developer interactions or productivity in different languages embraced by the larger developer community such as Go, Rust, and Python; and automation in version control to support continued update of software and associated resources. These tools are best developed in an open source environment such as GitHub, not only to champion the lab's open source software, but for purposes of branding and demonstrating the lab's leadership in open source. Such an effort that brings in more developers to use and contribute to lab software can further improve the quality of the software, and developer experience at the lab.

Beckingsale, DavidA↗
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 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 OSTI2022

SoK: A Framework for and Analysis of Software Bill of Materials Tools

Modern software development has gradually become more complex, leveraging available open-source software and third party components. This practice has raised questions about the provenance, licensing, versioning and compliance of reused code and its dependencies. Furthermore, it is par ticularly important to review such code fragments and third party components for known-vulnerabilities before they are included in a software product. A Software Bill of Materials (SBoM) is a mechanism to achieve such an analysis, provid ing transparency and visibility into a software product to both the software developer and its respective consumer. An SBoM lists information and details about all the elements constituting a piece of software and can, therefore, be used to evaluate associated security risk. While the concept of SBoMs is growing in popularity, it is still fairly new to many organizations, causing them to potentially struggle with pro ducing and processing SBoMs and limiting their widespread adoption. In this work, we delve into the area of SBoMs and present the state-of-the-art SBoM tools, creating a framework for analysis and categorizing them based on a diverse set of features and functionalities. We are the first to provide a detailed analysis of 83 open-source SBoM tools along with a perspective on how a potential SBoM user can select a tool based on their specific requirements. Our work aims to help promote understanding of this domain, thereby encouraging and furthering its overall adoption. We additionally seek to pave a path for future work in this area by providing recommendations to tool developers and users, researchers, and standardizing organizations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Advanced Simulation Tools for Muon-Based Accelerators

The project developed new software tools incorporating the most accurate theoretical calculations and experimental data available for crucial and not-yet-considered physics processes specific to muon accelerators. These new tools were applied to modeling muon ionization cooling channels for a muon collider or a neutrino factory, the facilities that have the potential to discover and explore new exciting fundamental physics but require the development of demanding technologies and innovative concepts. G4beamline, COSY Infinity, and WARP computer codes are particularly well-suited for addressing muon accelerator modeling problems. G4beamline was chosen for its flexibility and modularity, and for being one of the de facto standard codes used by the muon accelerator community. COSY was selected for speed, ability to take into account high-order nonlinear effects essential for the large beams under consideration, and availability of built-in optimization tools. WARP was chosen for its space charge calculation capabilities, speed and flexibility of implementing new lattice elements such as RF cavities. This final technical report summarizes the efforts on implementing advanced new tools in these computer codes addressing the shortcomings in modeling muon physics processes and using these tools to model muon ionization cooling channels.

43 PARTICLE ACCELERATORS↗
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 OSTI2024

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Battery State of Health Estimator: Cooperative Research and Development Final Report

NREL has developed a software tool to enable Renewance to estimate the degradation of batteries from basic information such as the type of battery and the application of that battery during its first life, so that used batteries may be evaluated for potential repurposing at low cost. This software tool utilizes NREL's BLAST-Lite battery degradation modeling code, which was updated with additional models for commercially produced lithium-ion batteries as a part of this CRADA. The software tool enables users to input details such as battery type and application so that lifetime estimates can be made without any programming or expert battery knowledge. The application input loads in saved values for parameters such as cycles per year, depth-of-discharge, and other battery operating parameters from a file defined by Renewance. These parameters may be modified to refine simulations for specific batteries. The software tool also incorporates a degradation model optimization tool, whereby existing battery degradation models may be tuned according to measured battery health. This ensures that new models still predict degradation behaviors expected from a certain battery chemistry, but with the overall degradation rate tuned to a specific battery make and model. The new model can then be saved for estimating the degradation of other similar batteries. An additional task was planned to utilize machine-learning to enable battery health diagnosis from rapid EIS measurements to accelerate the screening of used batteries. This task was not completed due to lack of available data for training a machine-learning model. CRADA benefit to DOE, Participant, and US Taxpayer: Further development of open-source software tool BLAST-Lite for predicting the lifetime of commercially produced Lithium-ion batteries (NREL SWR-22-69).

25 ENERGY STORAGE↗
DOE OSTI2022

Optimization of Integrated Energy Systems

Integrated energy systems that couple nuclear power plants with additional products including hydrogen, storage, or synthetic fuels provide a more flexible energy source that can be more economical than generating electricity alone. Determining the size and shape of these systems and optimizing their operation is challenging. INL, through the IES program, has developed optimization software to help solve these challenges. Holistic Energy Resource Optimization Network (HERON) is a software tool to optimize the size and capacity of integrated energy systems using stochastic optimization. Optimization of Real-time Capacity Allocation (ORCA) is a software tool under development to perform real-time economic optimization of these systems using economic model predictive control. An overview of these tools and a discussion of their optimization methods will be presented in this talk.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A Tool for Planning Near-Term Waste Transfers at the Hanford Site - 18491

Washington River Protection Solutions, LLC is developing a software tool designed to simulate near-term waste affecting activities at the Hanford Site. The tool will allow for timely planning and evaluation of near-term operational activities, as well as facilitate feedback incorporation from the field to enable rapid iteration of various planning scenarios for a Multi-Year Operating Plan. Implementation of this tool in the Multi-Year Operating Plan planning process will support building a better connection between execution of daily activities and long-term mission objectives. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Hanford Surface Barrier Design Guidance

This status report presents results of progress made during fiscal year 2019 towards developing a software tool for designing surface barriers in the Central Plateau. This tool is intended to be used to support feasibility studies and remedy applications. This status report summarizes the methodology followed to develop preliminary vadose zone reduced order models (VZ-ROMs) for use in such a tool. The ROM development process required generation of a training and testing dataset representing an example waste site in the Central Plateau. This training data was prepared via eSTOMP simulations that simulated variable drainage through hypothetical surface barriers into waste sites within the Central Plateau. Prior to regression analysis, these numerical results were analyzed to understand the behavior of contaminant solutes under different drainage conditions in the vadose zone. Results from eSTOMP simulations provided an understanding of the effectiveness of hypothetical surface barriers in isolating the subsurface system and mitigating contaminant transport. The primary objective of the work was to establish an appropriate ROM methodology. Further development is required to adapt the ROMs presented here to appropriately couple surface barrier construction design. Future iterations will be used to predict the performance of different surface barrier engineering designs. Future development will follow a similar process to the one demonstrated in this document.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Monitoring and Repair of Cement-Geomaterial Interfaces in Borehole and Repository Scenarios

The failure of subsurface seals (i.e., wellbores, shaft and drift seals in a deep geologic nuclear waste repository) has important implications for US Energy Security. The performance of these cementitious seals is controlled by a combination of chemical and mechanical forces, which are coupled processes that occur over multiple length scales. The goal of this work is to improve fundamental understanding of cement-geomaterial interfaces and develop tools and methodologies to characterize and predict performance of subsurface seals. This project utilized a combined experimental and modeling approach to better understand failure at cement-geomaterial interfaces. Cutting-edge experimental methods and characterization methods were used to understand evolution of the material properties during chemo-mechanical alteration of cement-geomaterial interfaces. Software tools were developed to model chemo-mechanical coupling and predict the complex interplay between reactive transport and solid mechanics. Novel, fit-for-purpose materials were developed and tested using fundamental understanding of failure processes at cement-geomaterial interfaces.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Overview of the OECD-NEA Working Party on International Nuclear Data Evaluation Cooperation (WPEC)

The OECD Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC) was established in 1989 to facilitate collaboration in nuclear data activities. Over its thirty year history, different Subgroups have been created to address topics in nearly every aspect of nuclear data, including: experimental measurements, evaluation, validation, model development, quality assurance of databases and the development of software tools. WPEC has recently completed activities on fission yield evaluation, the general nuclear database structure (GNDS) to replace the ENDF-6 format, methods to provide feedback to evaluation, studies of specific capture cross sections, new methods in thermal scattering kernel evaluation and the Collaborative International Evaluated Library Organisation (CIELO) Pilot Project. Ongoing activities in GNDS application programming interface (API) development, methods for covariance evaluation and quality assurance in nuclear data validation using the International Criticality Safety Benchmark Evaluation Project (ICSBEP) database are complemented by the work of two Expert Groups that oversee the High-Priority Request List (HPRL) for Nuclear Data and the continuous development of the GNDS. New activities on the use of integral experiments for nuclear data validation and adjustment, as well as the use of the Shielding Integral Benchmark Archive and Database (SINBAD) for validation have begun and will be coordinated alongside future Subgroups. After three decades we will review the status of WPEC, how it integrates other collections and activities organised by the NEA and how it dovetails with the initiatives of the IAEA and other bodies to effectively coordinate international activities in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Software for Tool Design and Testing

Abstract—: The development of software for calculating the cutting parameters in the course of machining or in simulations is discussed. The software developed may be used to create and test new cutting tools.

42 ENGINEERING↗
DOE OSTI2023

Developing Ultrahigh-Resolution E3SM Land Model for GPU Systems

Designing and refactoring complex scientific code, such as the E3SM land model (ELM), for new computing architectures is challenging. This paper presents design strategies and technical approaches to develop a data-oriented, GPU-ready ELM model using compiler directives (OpenACC/OpenMP). We first analyze the datatypes and processes in the original ELM code. Then we present design considerations for ultrahigh-resolution ELM (uELM) development for massive GPU systems. These techniques include the global data-oriented simulation workflow, domain partition, code porting and data copy, memory reduction, parallel loop restructure and flattening, and race condition detection. We implemented the first version of uELM using OpenACC targeting the NVidia GPUs in the Summit supercomputer at Oak Ridge National Laboratory. During the implementation, we developed a software tool (named SPEL) to facilitate code generation, verification, and performance tuning using these techniques. The first uELM implementation for Nvidia GPUs on Summit delivered promising results: 1) over 98% of the ELM code was automatically generated and tuned by scripts. Most ELM modules had better computational performances than the original ELM code for CPUs. The GPU-ready uELM is more scalable than the CPU code on fully-loaded Summit nodes. Example profiling results from several modules are also presented to illustrate the performance improvements and race condition detection. The lessons learned and toolkit developed in the study are also suitable for further uELM deployment using OpenMP on the first US exascale computer, Frontier, equipped with AMD CPUs and GPUs.

Schwartz, Peter↗
DOE OSTI2020

Exploiting Colorimetry for Fidelity in Data Visualization

Advances in multimodal characterization methods fuel the generation of increasing immense hyper-dimensional data sets. Color mapping is employed for conveying higher dimensional data in two-dimensional (2D) representations for human consumption without relying on multiple projections. How one constructs these color maps, however, critically affects how accurately one perceives data. For simple scalar fields, perceptually uniform color maps and color selection have been shown to improve data readability and interpretation across research fields. In this work, we review core concepts underlying the design of perceptually uniform color maps and extend the concepts from scalar fields to two-dimensional vector fields and three-component composition fields frequently found in materials-chemistry research to enable high-fidelity visualization. Additionally, we develop the software tools PAPUC and CMPUC to enable researchers to utilize these colorimetry principles and employ perceptually uniform color spaces for rigorously meaningful color mapping of higher dimensional data representations. Last, we demonstrate how these approaches deliver immediate improvements in data readability and interpretation in microscopies and spectroscopies routinely used in discerning materials structure, chemistry, and properties.

36 MATERIALS SCIENCE↗