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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 OSTI2023

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Position Paper - pFLogger: The Parallel Fortran Logging framework for HPC Applications

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or logger) similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application.

Fortran↗
NASA NTRS2017

POSITION PAPER - pFLogger: The Parallel Fortran Logging Framework for HPC Applications

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or 'logger') similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger - a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application.

Clune, Thomas L.↗
DOE OSTI2020

Constructing Self-Labeled Materials Imaging Datasets from Open Access Scientific Journals with EXSCLAIM!

Due to recent improvements in image resolution and acquisition speeds, materials microscopy is experiencing an explosion in imaging data. Yet, despite the volume of images generated, the overall accessibility landscape is highly fragmented, as researchers who do release images to the public, often only do so as snapshots of their larger private dataset in context of scientific journal publications. The effort to automatically consolidate images and descriptive information from web-based platforms has garnered broad attention from the computer vision, language technologies, and chemistry/materials informatics communities. However, these methods are problematic for scientific figures because over 30% of figures are compound in nature, and it is the individual images themselves, paired with relevant context, that are necessary for construction a proper labeled dataset. To this end, we outline in this paper the design of a software pipeline for the automatic EXtraction, Separation, and Caption-based natural Language Annotation of IMages from scientific figures (EXSCLAIM!). Successful consolidation of materials imaging across literature sources will enhance navigation and searchability of materials microscopy images for both novice and experienced researchers, as well as establish the framework necessary for users to search by images, text, or some combination of both.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Poplar: a phylogenomics pipeline

Motivation Generating phylogenomic trees from the genomic data is essential in understanding biological systems. Each step of this complex process has received extensive attention and has been significantly streamlined over the years. Given the public availability of data, obtaining genomes for a wide selection of species is straightforward. However, analyzing that data to generate a phylogenomic tree is a multistep process with legitimate scientific and technical challenges, often requiring a significant input from a domain-area scientist. Results We present Poplar, a new, streamlined computational pipeline, to address the computational logistical issues that arise when constructing the phylogenomic trees. It provides a framework that runs state-of-the-art software for essential steps in the phylogenomic pipeline, beginning from a genome with or without an annotation, and resulting in a species tree. Running Poplar requires no external databases. In the execution, it enables parallelism for execution for clusters and cloud computing. The trees generated by Poplar match closely with state-of-the-art published trees. The usage and performance of Poplar is far simpler and quicker than manually running a phylogenomic pipeline. Availability and implementation Freely available on GitHub at https://github.com/sandialabs/poplar. Implemented using Python and supported on Linux.

Koning, Elizabeth [Sandia National Laboratories (S↗
NASA NTRS2012

Bringing Together Users and Developers of Forest Biomass Maps

Forests store carbon and thus represent important sinks for atmospheric carbon dioxide. Reducing uncertainty in current estimates of the amount of carbon in standing forests will improve precision of estimates of anthropogenic contributions to carbon dioxide in the atmosphere due to deforestation. Although satellite remote sensing has long been an important tool for mapping land cover, until recently aboveground forest biomass estimates have relied mostly on systematic ground sampling of forests. In alignment with fiscal year 2010 congressional direction, NASA has initiated work toward a carbon monitoring system (CMS) that includes both maps of forest biomass and total carbon flux estimates. A goal of the project is to ensure that the products are useful to a wide community of scientists, managers, and policy makers, as well as to carbon cycle scientists. Understanding the needs and requirements of these data users is helpful not just to the NASA CMS program but also to the entire community working on carbon-related activities. To that end, this meeting brought together a small group of natural resource managers and policy makers who use information on forests in their work with NASA scientists who are working to create aboveground forest biomass maps. These maps, derived from combining remote sensing and ground plots, aim to be more accurate than current inventory approaches when applied at local and regional scales. Meeting participants agreed that users of biomass information will look to the CMS effort not only to provide basic data for carbon or biomass measurements but also to provide data to help serve a broad range of goals, such as forest watershed management for water quality, habitat management for biodiversity and ecosystem services, and potential use for developing payments for ecosystem service projects. Participants also reminded the CMS group that potential users include not only public sector agencies and nongovernmental organizations but also the private sector because much forest acreage in the United States is privately held and needs data for forest management. Additional key outcomes identified by meeting participants include the following: (1) Priority should be given to building into the biomass product ease of use and low costs (including costs of hardware, software, and analysis requirements), (2) CMS products should also be relevant to other biomass measures for forest watershed management, habitat protection for biodiversity, and assessment of markets for ecosystem services, (3) CMS leadership should engage with the Subsidiary Body for Scientific and Technological Advice of the United Nations Framework Convention on Climate Change as they establish measuring, reporting, and verification standards, and (4) CMS leadership should continue to keep sister agencies and other organizations informed as CMS develops, particularly via the agencies active in the U.S. Global Change Research Program Carbon Cycle Interagency Working Group (U.S. Geological Survey, U.S. Department of Agriculture, and National Oceanic and Atmospheric Administration) and nongovernmental organizations.

Forest↗
DOE OSTI2025

Abstraction hierarchy to define biofoundry workflows and operations for interoperable synthetic biology research and applications

Lack of standardization in biofoundries limits the scalability and efficiency of synthetic biology research. Here, we propose an abstraction hierarchy that organizes biofoundry activities into four interoperable levels: Project, Service/Capability, Workflow, and Unit Operation, effectively streamlining the Design‑Build‑Test‑Learn (DBTL) cycle. This framework enables more modular, flexible, and automated experimental workflows. It improves communication between researchers and systems, supports reproducibility, and facilitates better integration of software tools and artificial intelligence. Our approach lays the foundation for a globally interoperable biofoundry network, advancing collaborative synthetic biology and accelerating innovation in response to scientific and societal challenges.

Kim, Haseong↗
NASA NTRSDate not supplied

Splashdown Visualization of Spent Stages

The state of the art for many Earth-to-orbit trajectory analysis toolsets used at NASA is somewhat dated in terms of the languages they are written in and their user interfaces. Many of these programs are written in languages like Fortran or C that are no longer considered modern in the technology industry, and are command-line based without any means of interpreting the data outputs. This presentation is meant to demonstrate a specific use case for a newly developed web app that visualizes the output data for one of these tools. Specifically, one key usage is to investigate and validate launches for notional multi-stage vehicle concepts to various non-standard high-inclination orbits. Some NASA requirements dictate that trajectories be designed such that no surviving debris lands closer than 200 nautical miles (nm) from foreign landmasses or 27 nm from the continental United States, therefore validating re-entry locations of spent stages is an integral part of the launch planning process. In addition, at programmatic levels it can prove insightful and clarifying for the decision-making process to enhance the technical results of numerical simulations with visualizations. The intent with this tool is to provide the mission analyst and program level management with an intuitive and clear grasp of key information on possible mission scenarios either departing from or arriving at Earth, and in the future, the moon or Mars as well. The software tool was developed with an agile development approach and utilizes the latest frameworks and technologies. The front end uses the React JavaScript library for making a state of the art frontend and a backend based on the Django Python framework for handling data using Python’s powerful and free scientific libraries. In addition, the CesiumJS open-source library is key for visualizing these end-to-end trajectories on a high-resolution Earth model. The presentation will demonstrate the current capability and tested use cases.

Jack Agolli↗
DOE OSTI2020

EspressoDB: A scientific database for managing high-performance computing workflows

EspressoDB is a programmatic object-relational mapping (ORM) data management framework implemented in Python and based on the Django web framework. EspressoDB was developed to streamline data management, centralize and promote data integrity, while providing domain flexibility and ease of use. It is designed to directly integrate in utilized software to allow dynamical access to vast amount of relational data at runtime.

Chang, Chia↗
NASA NTRS1996

NASAwide electronic publishing system-prototype STI electronic document distribution: Stage-4 evaluation report: Appendices - Part 2

This evaluation report contains an introduction, seven chapters, and five appendices. The Introduction describes the purpose, conceptual framework, functional description, and technical report server of the Scientific and Technical Information (STI) Electronic Document Distribution (EDD) project. Chapter 1 documents the results of the prototype STI EDD in actual operation. Chapter 2 documents each NASA center's post processing publication processes. Chapter 3 documents each center's STI software, hardware. and communications configurations. Chapter 7 documents STI EDD policy, practices, and procedures. The appendices consist of (A) the STI EDD Project Plan, (B) Team members, (C) Phasing Schedules, (D) Accessing On-line Reports, and (E) Creating an HTML File and Setting Up an xTRS. In summary, Stage 4 of the NASAwide Electronic Publishing System is the final phase of its implementation through the prototyping and gradual integration of each NASA center's electronic printing systems, desk top publishing systems, and technical report servers, to be able to provide to NASA's engineers, researchers, scientists, and external users, the widest practicable and appropriate dissemination of information concerning its activities and the result thereof to their work stations.

Tuey, Richard C.↗
NASA NTRS1989

Software Management System

Transportable Applications Environment (TAE), a Goddard Space Flight Center developed software management system, organizes multiple computer programs by providing user interface development tools and a stable framework for a system. It binds applications into an easily operated whole and interfaces with users. The program also lowers system development and software conversion costs by providing software and structures for commonly recurring user requirements. Originally developed to support image processing and remote sensing applications, TAE is now used in scientific analysis and defense systems, and as a teaching tool by private industry and government. A support office assists users. New development areas are anticipated.

Source record↗
DOE OSTI2024

Focused Ion Beam Tomography of Alloy 617 Corroded in Molten Chloride Salt

Materials qualification of reactor structural materials is a critical step in rapid implementation of advanced nuclear reactor technologies, particularly to assess the corrosion performance in these designs. Accelerated qualification of reactor structural materials requires incorporating powerful computational toolsets, such as phase field modelling in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to predict the evolution of structural materials due to corrosion. Accordingly, computational toolsets will require experimental data generated at appropriate length scales to validate accuracy. Focused ion beam (FIB) provides a high degree of control over manipulation of materials for analytical purposes, including capturing data on the evolution in the microstructure and elemental composition of materials at the mesoscale, an appropriate length scale for phase field modelling of intergranular diffusion phenomena using the MOOSE framework. For instance, the FEI Helios G4 UX dual beam plasma FIB microscope at the Irradiated Materials Characterization Laboratory (IMCL) is capable of backscatter diffraction (EBSD) and energy-dispersive x-ray spectroscopy (EDS) documenting the evolution in the microstructure and elemental composition, respectively. The Helios can perform EDS and EBSD three-dimensionally (3D) using tomography, which is then combined using different software packages to visualize 3D volumes correlating elemental composition to microstructural data. The purpose of this investigation was to develop a streamlined characterization and data processing workflow for 3D tomography studies on the FEI Helios G4 plasma FIB. The investigation is segmented into three parts: 1) Optimizing the data collection workflow, 2) identifying appropriate data processing and visualization software (i.e. DREAM.3D, MIPAR, and VGStudioMax), and 3) establishing an infrastructure for public release. The optimization of the data collection workflow is in collaboration with members of the U220 department to setup formal training on the tomography operation of the G4, through ThermoFisher Scientific, and exploring DREAM.3D, MIPAR, and VGStudioMax data processing/visualization software packages. VGStudioMax currently demonstrates the most promise for future use. Optimization of the data collection and processing workflow is still ongoing. A collaboration with INL High Performance Computing (HPC) established an open-source license for expediting the public release of FIB tomography datasets through HPC. FIB tomography data generated by the G4 will provide comprehensive data for validating 3D phase field mesoscale modelling tools within the MOOSE framework for accelerated qualification of reactor structural materials.

Copeland-Johnson, Trishelle↗
NASA NTRS2018

The CEOS Data Cube Portal: A User-Friendly, Open Source Software Solution for the Distribution, Exploration, Analysis, and Visualization of Analysis Ready Data

There is an urgent need to increase the capacity of developing countries to take part in the study and monitoring of their environments through remote sensing and space-based Earth observation technologies. The Open Data Cube (ODC) provides a mechanism for efficient storage and a powerful framework for processing and analyzing satellite data. While this is ideal for scientific research, the expansive feature space can also be daunting for end-users and decision-makers who simply require a solution which provides easy exploration, analysis, and visualization of Analysis Ready Data (ARD). Utilizing innovative web-design and a modular architecture, the Committee on Earth Observation Satellites (CEOS) has created a web-based user interface (UI) which harnesses the power of the ODC yet provides a simple and familiar user experience: the CEOS Data Cube (CDC). This paper presents an overview of the CDC architecture and the salient features of the UI. In order to provide adaptability, flexibility, scalability, and robustness, we leverage widely-adopted and well-supported technologies such as the Django web framework and the AWS Cloud platform. The fully-customizable source code of the UI is available at our public repository. Interested parties can download the source and build their own UIs. The UI empowers users by providing features that assist with streamlining data preparation, data processing, data visualization, and sub-setting ARD products in order to achieve a wide variety of Earth imaging objectives through an easy to use web interface.

User Interface↗
DOE OSTI2023

DeepSurveySim: Simulation Software and Benchmark Challenges for Astronomical Observation Scheduling

Modern astronomical surveys have multiple competing scientific goals. Optimizing the observation schedule for these goals presents significant computational and theoretical challenges, and state-of-the-art methods rely on expensive human inspection of simulated telescope schedules. Automated methods, such as reinforcement learning, have recently been explored to accelerate scheduling. However, there do not yet exist benchmark data sets or user-friendly software frameworks for testing and comparing these methods. We present DeepSurveySim -- a high-fidelity and flexible simulation tool for use in telescope scheduling. DeepSurveySim provides methods for tracking and approximating sky conditions for a set of observations from a user-supplied telescope configuration. We envision this tool being used to produce benchmark data sets and for evaluating the efficacy of ground-based telescope scheduling algorithms, particularly for machine learning algorithms that would suffer in efficacy if limited to real data for training.We introduce three example survey configurations and related code implementations as benchmark problems that can be simulated with DeepSurveySim.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

FENIX: Towards a Fully Integrated Multiphysics Framework for Plasma Facing Component Modeling

Computational tools have a crucial role to play in accelerating the deployment of fusion as a clean, reliable, abundant, and sustainable energy source. Multiphysics, high-fidelity simulation capabilities can help model, study, and predict intricate interactions between materials performance, plasma exposure, neutron irradiation, and engineering processes. As such, they can assist in the resolution of scientific and engineering challenges underpinning design, construction, and commission of fusion power plants. To address these needs, ongoing efforts are leveraging the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework and delivering new computational tools for the fusion community. These tools inherit crucial attributes from MOOSE. They are open-source, modular, integrated with nuclear industry-standard software quality assurance processes, and enable multiphysics, multi-fidelity, fully integrated, zero- to three-dimensional, and massively parallel simulations. After a short overview of these capabilities, we will present the development of Fusion ENergy Integrated multiphys-X (FENIX), a MOOSE-based application designed to enable plasma facing component design and performance evaluation. Throughout their lifetime, plasma facing components are exposed to extreme thermal loads, repeated thermal shocks, and irradiation by plasma ions, neutral particles, and high-energy neutrons. Consequently, designing a plasma facing component with acceptable lifetime degradation is extremely challenging. FENIX aims to model the multiphysics environment in which plasma facing components evolve to accelerate their design studies. To that end, FENIX couples existing MOOSE capabilities such as heat transfer, thermomechanics, and thermal hydraulics, with tritium transport via the MOOSE-based Tritium Migration Analysis Program, Version 8 (TMAP8), with neutronics via the MOOSE-based high-fidelity neutron-photon transport and fluid dynamics code Cardinal, and finally with Particle-in-Cell plasma simulation capabilities being developed in this project. In this study, we present the current FENIX capabilities and preliminary results of its application to model the Tritium Plasma Experiment set up at Idaho National Laboratory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

An Open-Source Python Package for CFD Solution Verification

Informed decision-making using computational fluid dynamics (CFD) results requires quantifying the errors and uncertainties of a simulation. Verification, validation, and uncertainty quantification (VVUQ) methods were developed to address this need and have matured. However, these VVUQ analyses are often non-trivial and require CFD analysts and practitioners to have specific skill sets. This has led to the uneven adoption of VVUQ analyses, in part, based on the availability of software tools to aid CFD analysts and practitioners. Solution verification, a procedure to evaluate the accuracy of a simulation by estimating potential errors arising from the computational model and computing the uncertainties without comparing to results from a physical system, is one of the lagging VVUQ analyses as the absence of software has forced CFD analysts and practitioners to develop their own codes or piece together incomplete software from across the internet. This work presents an opensource Python package, CFDverify, to lower the barrier of entry and fill in the technological gap in solution verification. CFDverify also provides a streamlined framework to remove some potential errors in post-processing CFD results. The hope is that CFDverify can improve the quality and quantity of CFD solution verification in scientific and research studies and attract interest in developing a communal tool. This paper describes the design, features, and an example use of CFDverify.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗
NASA NTRS1993

Standards in the architectural effort

The NASA Scientific and Technical Information (STI) Project Architecture Group was established to build a framework for modernization, provide guidance and direction for standardization and integration efforts, and to develop a set of concepts, interfaces, and entities to specifiy standards. The STI data processing architecture is a set of diagrams and descriptions that characterize the principal functions and services as well as hardware and software components. The use of standards promotes scalability and interchangeability.

Markham, Howard↗
DOE OSTI2024

Introducing NOODLES: Collaborative Visualization in a Flavorful Package

We introduce NOODLES, a lightweight collaborative visualization and analysis protocol. NOODLES was developed to enable new scientific workflows while enhancing existing pipelines. Using a technology-minimal approach to strengthen applicability, this protocol allows researchers to tie disparate software together as well as making domain specific visualizations accessible across various platforms and form factors. In this talk we discuss background, challenges, and gaps in the current tool landscape that lead to the development of the protocol. We then describe the design of the protocol and present several use cases to demonstrate the efficacy of NOODLES in addressing complex visualization challenges and how it co-exists with existing tools. We conclude by outlining in-progress work and potential avenues for future development within the NOODLES framework.

collaborative analysis↗