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All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

SIM_EXPLORE: Software for Directed Exploration of Complex Systems

Physics-based numerical simulation codes are widely used in science and engineering to model complex systems that would be infeasible to study otherwise. While such codes may provide the highest- fidelity representation of system behavior, they are often so slow to run that insight into the system is limited. Trying to understand the effects of inputs on outputs by conducting an exhaustive grid-based sweep over the input parameter space is simply too time-consuming. An alternative approach called "directed exploration" has been developed to harvest information from numerical simulators more efficiently. The basic idea is to employ active learning and supervised machine learning to choose cleverly at each step which simulation trials to run next based on the results of previous trials. SIM_EXPLORE is a new computer program that uses directed exploration to explore efficiently complex systems represented by numerical simulations. The software sequentially identifies and runs simulation trials that it believes will be most informative given the results of previous trials. The results of new trials are incorporated into the software's model of the system behavior. The updated model is then used to pick the next round of new trials. This process, implemented as a closed-loop system wrapped around existing simulation code, provides a means to improve the speed and efficiency with which a set of simulations can yield scientifically useful results. The software focuses on the case in which the feedback from the simulation trials is binary-valued, i.e., the learner is only informed of the success or failure of the simulation trial to produce a desired output. The software offers a number of choices for the supervised learning algorithm (the method used to model the system behavior given the results so far) and a number of choices for the active learning strategy (the method used to choose which new simulation trials to run given the current behavior model). The software also makes use of the LEGION distributed computing framework to leverage the power of a set of compute nodes. The approach has been demonstrated on a planetary science application in which numerical simulations are used to study the formation of asteroid families.

Burl, Michael↗
NASA NTRS1986

Scientific computing environment for the 1980s

An emerging scientific computing environment in which computers are used not only to solve large-scale models, but are also integrated into the daily activities of scientists and engineers, is discussed. The requirements of the scientific user in this environment are reviewed, and the hardware environment is described, including supercomputers, work stations, mass storage, and communications. Significant increases in memory capacity to keep pace with performance increases, the introduction of powerful graphics displays into the work station, and networking to integrate many computers are stressed. The emerging system software environment is considered, including the operating systems, communications software, and languages. New scientific user tools and utilities that will become available are described.

Bailey, F. R.↗
NASA NTRS2000

Developing CORBA-Based Distributed Scientific Applications from Legacy Fortran Programs

Recent progress in distributed object technology has enabled software applications to be developed and deployed easily such that objects or components can work together across the boundaries of the network, different operating systems, and different languages. A distributed object is not necessarily a complete application but rather a reusable, self-contained piece of software that co-operates with other objects in a plug-and-play fashion via a well-defined interface. The Common Object Request Broker Architecture (CORBA), a middleware standard defined by the Object Management Group (OMG), uses the Interface Definition Language (IDL) to specify such an interface for transparent communication between distributed objects. Since IDL can be mapped to any programming language, such as C++, Java, Smalltalk, etc., existing applications can be integrated into a new application and hence the tasks of code re-writing and software maintenance can be reduced. Many scientific applications in aerodynamics and solid mechanics are written in Fortran. Refitting these legacy Fortran codes with CORBA objects can increase the codes reusability. For example, scientists could link their scientific applications to vintage Fortran programs such as Partial Differential Equation(PDE) solvers in a plug-and-play fashion. Unfortunately, CORBA IDL to Fortran mapping has not been proposed and there seems to be no direct method of generating CORBA objects from Fortran without having to resort to manually writing C/C++ wrappers. In this paper, we present an efficient methodology to integrate Fortran legacy programs into a distributed object framework. Issues and strategies regarding the conversion and decomposition of Fortran codes into CORBA objects are discussed. The following diagram shows the conversion and decomposition mechanism we proposed. Our goal is to keep the Fortran codes unmodified. The conversion- aided tool takes the Fortran application program as input and helps programmers generate C/C++ header file and IDL file for wrapping the Fortran code. Programmers need to determine by themselves how to decompose the legacy application into several reusable components based on the cohesion and coupling factors among the functions and subroutines. However, programming effort still can be greatly reduced because function headings and types have been converted to C++ and IDL styles. Most Fortran applications use the COMMON block to facilitate the transfer of large amount of variables among several functions. The COMMON block plays the similar role of global variables used in C. In the CORBA-compliant programming environment, global variables can not be used to pass values between objects. One approach to dealing with this problem is to put the COMMON variables into the parameter list. We do not adopt this approach because it requires modification of the Fortran source code which violates our design consideration. Our approach is to extract the COMMON blocks and convert them into a structure-typed attribute in C++. Through attributes, each component can initialize the variables and return the computation result back to the client. We have tested successfully the proposed conversion methodology based on the f2c converter. Since f2c only translates Fortran to C, we still needed to edit the converted code to meet the C++ and IDL syntax. For example, C++/IDL requires a tag in the structure type, while C does not. In this paper, we identify the necessary changes to the f2c converter in order to directly generate the C++ header and the IDL file. Our future work is to add GUI interface to ease the decomposition task by simply dragging and dropping icons.

Sang, Janche↗
NASA NTRS1993

Introduction to the LaRC central scientific computing complex

The computers and associated equipment that make up the Central Scientific Computing Complex of the Langley Research Center are briefly described. The electronic networks that provide access to the various components of the complex and a number of areas that can be used by Langley and contractors staff for special applications (scientific visualization, image processing, software engineering, and grid generation) are also described. Flight simulation facilities that use the central computers are described. Management of the complex, procedures for its use, and available services and resources are discussed. This document is intended for new users of the complex, for current users who wish to keep appraised of changes, and for visitors who need to understand the role of central scientific computers at Langley.

Shoosmith, John N.↗
DOE OSTI2025

DOE Repository Metadata Profile (DRMP): A Metadata Framework for Advancing Interoperability and AI Readiness Across Scientific Repositories

The Department of Energy (DOE) funds a diverse and distributed ecosystem of repositories that steward scientific data, publications, and software across its research programs, user facilities, and national laboratories. While significant progress has been made in standardizing dataset-level metadata, the metadata describing repositories themselves (their identity, governance, access interfaces, policies, and technical capabilities) remains inconsistent and fragmented across DOE-funded systems. This variability limits discoverability, interoperability, automated validation, and AI-driven analysis, all of which are increasingly essential for modern scientific workflows. To address this gap, the DOE Data Curation Working Group (DCWG) developed the DOE Repository Metadata Profile (DRMP). The DRMP is a practical, community-driven framework that defines how repositories can describe themselves in a consistent, machine-actionable, and scalable manner. The DRMP is not a new metadata schema. Instead, it is a mapping profile and structured element set capturing the essential characteristics of DOE repositories. It harmonizes repository-level metadata across six widely adopted community schemas: RE3Data; DCAT-US v3; Schema.org; Dublin Core; DataCite 4.6; and PREMIS 3.0. This harmonization eliminates reinvention and enables interoperability within DOE and across the broader scientific ecosystem. A core objective of the DRMP is to reduce burden on repositories by allowing them to reuse their existing metadata through a Rosetta-style crosswalk rather than redesigning local implementations. The profile introduces a three-level conformance model that supports incremental adoption: • Level 1 – Minimum Viable Record (MVR): foundational identification elements required for workflows, project registration, and basic repository presence. • Level 2 – Interoperable: structured metadata enabling alignment with national and international discovery systems. • Level 3 – AI-Ready: enhanced provenance, policy transparency, fixity, semantic context, and capabilities that support automated reasoning, model training governance, and machine-assisted curation. To support implementation, the DRMP includes JSON Schema definitions, OpenAPI patterns, and MCP templates that allow repositories to publish machine-readable metadata directly within existing platforms. These resources are modular and lightweight, enabling adoption without major architectural change. Adopting the DRMP enables repositories to: • Enhance discoverability and interoperability by aligning identifiers, classifications, and descriptive elements across widely used schema standards. • Support federated discovery and cross-registration across DOE systems, Data.gov, and international catalogs. • Enable AI agents and workflow orchestration systems to interpret repository-level metadata within the American Science Cloud (AmSC) through Model Context Protocol (MCP)-based context publication. • Demonstrate alignment with DOE’s open science, stewardship, and FAIR data priorities. This guidance represents a community-driven step forward. Through voluntary adoption and continued feedback, the DRMP advances a cohesive, machine-actionable description of DOE repositories that supports FAIR data practices, preparing the infrastructure for AI-enabled research, and strengthening the discoverability and reuse of DOE’s scientific outputs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRS2012

Test Driven Development of Scientific Models

Test-Driven Development (TDD) is a software development process that promises many advantages for developer productivity and has become widely accepted among professional software engineers. As the name suggests, TDD practitioners alternate between writing short automated tests and producing code that passes those tests. Although this overly simplified description will undoubtedly sound prohibitively burdensome to many uninitiated developers, the advent of powerful unit-testing frameworks greatly reduces the effort required to produce and routinely execute suites of tests. By testimony, many developers find TDD to be addicting after only a few days of exposure, and find it unthinkable to return to previous practices. Of course, scientific/technical software differs from other software categories in a number of important respects, but I nonetheless believe that TDD is quite applicable to the development of such software and has the potential to significantly improve programmer productivity and code quality within the scientific community. After a detailed introduction to TDD, I will present the experience within the Software Systems Support Office (SSSO) in applying the technique to various scientific applications. This discussion will emphasize the various direct and indirect benefits as well as some of the difficulties and limitations of the methodology. I will conclude with a brief description of pFUnit, a unit testing framework I co-developed to support test-driven development of parallel Fortran applications.

Clune, Thomas L.↗
DOE OSTI2022

A reusable neural network pipeline for unidirectional fiber segmentation

Abstract Fiber-reinforced ceramic-matrix composites are advanced, temperature resistant materials with applications in aerospace engineering. Their analysis involves the detection and separation of fibers, embedded in a fiber bed, from an imaged sample. Currently, this is mostly done using semi-supervised techniques. Here, we present an open, automated computational pipeline to detect fibers from a tomographically reconstructed X-ray volume. We apply our pipeline to a non-trivial dataset by Larson et al . To separate the fibers in these samples, we tested four different architectures of convolutional neural networks. When comparing our neural network approach to a semi-supervised one, we obtained Dice and Matthews coefficients reaching up to 98%, showing that these automated approaches can match human-supervised methods, in some cases separating fibers that human-curated algorithms could not find. The software written for this project is open source, released under a permissive license, and can be freely adapted and re-used in other domains.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Ground data systems resource allocation process

The Ground Data Systems Resource Allocation Process at the Jet Propulsion Laboratory provides medium- and long-range planning for the use of Deep Space Network and Mission Control and Computing Center resources in support of NASA's deep space missions and Earth-based science. Resources consist of radio antenna complexes and associated data processing and control computer networks. A semi-automated system was developed that allows operations personnel to interactively generate, edit, and revise allocation plans spanning periods of up to ten years (as opposed to only two or three weeks under the manual system) based on the relative merit of mission events. It also enhances scientific data return. A software system known as the Resource Allocation and Planning Helper (RALPH) merges the conventional methods of operations research, rule-based knowledge engineering, and advanced data base structures. RALPH employs a generic, highly modular architecture capable of solving a wide variety of scheduling and resource sequencing problems. The rule-based RALPH system has saved significant labor in resource allocation. Its successful use affirms the importance of establishing and applying event priorities based on scientific merit, and the benefit of continuity in planning provided by knowledge-based engineering. The RALPH system exhibits a strong potential for minimizing development cycles of resource and payload planning systems throughout NASA and the private sector.

Berner, Carol A.↗
DOE OSTI2025

Grain2Mesh: Mesh Generation for Grain-Scale Nonlinear Elasticity Modeling

The nonlinear hysteretic behavior of rocks under cyclic loading is a crucial area of study in geomechanics. The macroscopic response of a variety of materials has been found to be contingent upon the behavior of the micro-scale structure. This project aims to develop a functional and maintainable software package for generating a multi-phase numerical mesh and accompanying simulation files for finite element modeling used in computational mechanics solvers. Meshes generated from images often lack key preprocessing that reduces noise and prevents mesh element distortion that can increase computational cost. By incorporating user feedback throughout, grain2mesh ensures a high-fidelity mesh that can be used to model grain-scale interactions such as shearing, crack propagation, and interfacial material contrast. Scientific applications of this software include material fracturing, stress-strain analysis for natural and engineered materials, and nonlinear meso-scale analysis.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

Software Reuse Within the Earth Science Community

Scientific missions in the Earth sciences frequently require cost-effective, highly reliable, and easy-to-use software, which can be a challenge for software developers to provide. The NASA Earth Science Enterprise (ESE) spends a significant amount of resources developing software components and other software development artifacts that may also be of value if reused in other projects requiring similar functionality. In general, software reuse is often defined as utilizing existing software artifacts. Software reuse can improve productivity and quality while decreasing the cost of software development, as documented by case studies in the literature. Since large software systems are often the results of the integration of many smaller and sometimes reusable components, ensuring reusability of such software components becomes a necessity. Indeed, designing software components with reusability as a requirement can increase the software reuse potential within a community such as the NASA ESE community. The NASA Earth Science Data Systems (ESDS) Software Reuse Working Group is chartered to oversee the development of a process that will maximize the reuse potential of existing software components while recommending strategies for maximizing the reusability potential of yet-to-be-designed components. As part of this work, two surveys of the Earth science community were conducted. The first was performed in 2004 and distributed among government employees and contractors. A follow-up survey was performed in 2005 and distributed among a wider community, to include members of industry and academia. The surveys were designed to collect information on subjects such as the current software reuse practices of Earth science software developers, why they choose to reuse software, and what perceived barriers prevent them from reusing software. In this paper, we compare the results of these surveys, summarize the observed trends, and discuss the findings. The results are very similar, with the second, larger survey confirming the basic results of the first, smaller survey. The results suggest that reuse of ESE software can drive down the cost and time of system development, increase flexibility and responsiveness of these systems to new technologies and requirements, and increase effective and accountable community participation.

Marshall, James J.↗
DOE OSTI2021

ExaWorks: Workflows for Exascale

Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and integrations, however, are difficult to achieve due to challenges of coordination and deployment of heterogeneous software components on diverse and massive platforms. We present the ExaWorks project, which can address many of these challenges: ExaWorks is leading a co-design process to create a workflow Software Development Toolkit (SDK) consisting of a wide range of workflow management tools that can be composed and interoperate through common interfaces. We describe the initial set of tools and interfaces supported by the SDK, efforts to make them easier to apply to complex science challenges, and examples of their application to exemplar cases. Furthermore, we discuss how our project is working with the workflows community, large computing facilities as well as HPC platform vendors to sustainably address the requirements of workflows at the exascale.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1997

Of red planets and indigo computers: Mars database visualization as an example of platform downsizing

The last decade has witnessed tremendous advancements in the computer hardware and software used to perform scientific visualization. In this paper, we consider how the visualization of a particular data set, the digital terrain model derived from the Viking orbiter imagery, has been realized in four distinct projects over this period. These examples serve to demonstrate how the vast improvements in computational performance both decrease the cost of such visualization efforts and permit an increasing level of interactivity. We then consider how even today's graphical systems require the visualization designer to make intelligent choices and tradeoffs in database rendering. Finally, we discuss how insights gleaned from an understanding of human visual perception can guide these design decisions, and suggest new options for visualization hardware and software.

NASA Center ARC↗
DOE OSTI2019

Software Resilience using Kokkos Ecosystem

Due to the cost of hardware failures within mission critical and scientific applications, it is necessary for software to provide a mechanism to prevent or recover from interruptions. The Kokkos ecosystem is a programming environment that provides performance and portability to many applications that run on DOE supercomputers as well as smaller scale systems. These applications require a higher level of service due to the cost associated with each simulation or the critical nature of the mission. Software resilience enables an application of manage hardware failures reducing the cost of an interruption. Two different resilience methodologies have been added to the Kokkos ecosystem: checkpointing has been added for restart capabilities and a resilient execution model has been added to account for failures in compute devices. The design and implementation of each of these additions are described, and appropriate examples are included for end users.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

CAD/CAM and scientific data management at Dassault

The history of CAD/CAM and scientific data management at Dassault are presented. Emphasis is put on the targets of the now commercially available software CATIA. The links with scientific computations such as aerodynamics and structural analysis are presented. Comments are made on the principles followed within the company. The consequences of the approximative nature of scientific data are examined. Consequence of the new history function is mainly its protection against copy or alteration. Future plans at Dassault for scientific data appear to be in opposite directions compared to some general tendencies.

Bohn, P.↗
NASA NTRS1990

Software for aerospace education: A bibliography, 2nd edition

This is the second aerospace education software bibliography to be published by the NASA Educational Technology Branch in Washington, DC. Unlike many software bibliographies, this bibliography does not evaluate and grade software according to its quality and value to the classroom, nor does it make any endorsements or warrant scientific accuracy. Rather, it describes software, its subject, approach, and technical details. This bibliography is intended as a convenience to educators. The specific software included represents replies to more than 300 queries to software producers for aerospace education programs.

Vogt, Gregory L.↗
NASA NTRS2004

Automated Recognition of Geologically Significant Shapes in MER PANCAM and MI Images

Autonomous recognition of scientifically important information provides the capability of: 1) Prioritizing data return; 2) Intelligent data compression; 3) Reactive behavior onboard robotic vehicles. Such capabilities are desirable as mission scenarios include longer durations with decreasing interaction from mission control. To address such issues, we have implemented several computer algorithms, intended to autonomously recognize morphological shapes of scientific interest within a software architecture envisioned for future rover missions. Mars Exploration Rovers (MER) instrument payloads include a Panoramic Camera (PANCAM) and Microscopic Imager (MI). These provide a unique opportunity to evaluate our algorithms when applied to data obtained from the surface of Mars. Early in the mission we applied our algorithms to images available at the mission web site (http://marsrovers.jpl.nasa.gov/gallery/images.html), even though these are not at full resolution. Some algorithms would normally use ancillary information, e.g. camera pointing and position of the sun, but these data were not readily available. The initial results of applying our algorithms to the PANCAM and MI images are encouraging. The horizon is recognized in all images containing it; such information could be used to eliminate unwanted areas from the image prior to data transmission to Earth. Additionally, several rocks were identified that represent targets for the mini-thermal emission spectrometer. Our algorithms also recognize the layers, identified by mission scientists. Such information could be used to prioritize data return or in a decision-making process regarding future rover activities. The spherules seen in MI images were also autonomously recognized. Our results indicate that reliable recognition of scientifically relevant morphologies in images is feasible.

Morris, Robert↗
DOE OSTI2021

Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study

Background Papers on COVID-19 are being published at a high rate and concern many different topics. Innovative tools are needed to aid researchers to find patterns in this vast amount of literature to identify subsets of interest in an automated fashion. Objective We present a new online software resource with a friendly user interface that allows users to query and interact with visual representations of relationships between publications. Methods We publicly released an application called PLATIPUS (Publication Literature Analysis and Text Interaction Platform for User Studies) that allows researchers to interact with literature supplied by COVIDScholar via a visual analytics platform. This tool contains standard filtering capabilities based on authors, journals, high-level categories, and various research-specific details via natural language processing and dozens of customizable visualizations that dynamically update from a researcher’s query. Results PLATIPUS is available online and currently links to over 100,000 publications and is still growing. This application has the potential to transform how COVID-19 researchers use public literature to enable their research. Conclusions The PLATIPUS application provides the end user with a variety of ways to search, filter, and visualize over 100,00 COVID-19 publications.</:p>

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

The United States COVID-19 Forecast Hub dataset

Academic researchers, government agencies, industry groups, and individuals have produced forecasts at an unprecedented scale during the COVID-19 pandemic. To leverage these forecasts, the United States Centers for Disease Control and Prevention (CDC) partnered with an academic research lab at the University of Massachusetts Amherst to create the US COVID-19 Forecast Hub. Launched in April 2020, the Forecast Hub is a dataset with point and probabilistic forecasts of incident cases, incident hospitalizations, incident deaths, and cumulative deaths due to COVID-19 at county, state, and national, levels in the United States. Included forecasts represent a variety of modeling approaches, data sources, and assumptions regarding the spread of COVID-19. The goal of this dataset is to establish a standardized and comparable set of short-term forecasts from modeling teams. These data can be used to develop ensemble models, communicate forecasts to the public, create visualizations, compare models, and inform policies regarding COVID-19 mitigation. These open-source data are available via download from GitHub, through an online API, and through R packages.

60 APPLIED LIFE SCIENCES↗