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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Integrated System for Autonomous Science

The New Millennium Program Space Technology 6 Project Autonomous Sciencecraft software implements an integrated system for autonomous planning and execution of scientific, engineering, and spacecraft-coordination actions. A prior version of this software was reported in "The TechSat 21 Autonomous Sciencecraft Experiment" (NPO-30784), NASA Tech Briefs, Vol. 28, No. 3 (March 2004), page 33. This software is now in continuous use aboard the Earth Orbiter 1 (EO-1) spacecraft mission and is being adapted for use in the Mars Odyssey and Mars Exploration Rovers missions. This software enables EO-1 to detect and respond to such events of scientific interest as volcanic activity, flooding, and freezing and thawing of water. It uses classification algorithms to analyze imagery onboard to detect changes, including events of scientific interest. Detection of such events triggers acquisition of follow-up imagery. The mission-planning component of the software develops a response plan that accounts for visibility of targets and operational constraints. The plan is then executed under control by a task-execution component of the software that is capable of responding to anomalies.

Chien, Steve↗
DOE OSTI2021

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

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 OSTI2020

Scalable Data-Intensive Geocomputation: A Design for Real-Time Continental Flood Inundation Mapping

The convergence of data-intensive and extreme-scale computing enables an integrated software and data ecosystem for scientific discovery. Developments in this realm will fuel transformative research in data-driven interdisciplinary domains. Geocomputation provides computing paradigms in Geographic Information Systems (GIS) for interactive computing of geographic data, processes, models, and maps. Because GIS is data-driven, the computational scalability of a geocomputation workflow is directly related to the scale of the GIS data layers, their resolution and extent, as well as the velocity of the geo-located data streams to be processed. Unique in high user interactivity and low end-to-end latency requirements, geocomputation applications will dramatically benefit from the convergence of high-end data analytics (HDA) and high-performance computing (HPC). The application level challenge, however, is to identify and eliminate computational bottlenecks that arise along a geocomputation workflow. Indeed, poor scalability at any of the workflow components is detrimental to the entire end-to-end pipeline. Here, we study a large geocomputation use case in flood inundation mapping that handles multiple national-scale geospatial datasets and targets low end-to-end latency. We discuss benefits and challenges for harnessing both HDA and HPC for data-intensive geospatial data processing and intensive numerical modeling of geographic processes. We propose an HDA+HPC geocomputation architecture design that couples HDA (e.g., Spark)-based spatial data handling and HPC-based parallel data modeling. Key techniques for coupling HDA and HPC to bridge the two different software stacks are reviewed and discussed.

Liu, Yan↗
DOE OSTI2025

Blue Keanu: A Scientific Visualization Tool For Network Data

This software allows the user to visualize complex PCAP-ng files captured from network capture software such as Wireshark. The visualization runs in a GUI window that can be zoomed or moved to areas of interest in a waterfall type display. The user then can see an area of interest that looks different than the typical traffic visually, such as a human interaction or non-repetitive area of data. The program will tell the user the packet number and byte offset of interest for fast analysis of discrete atomic or non-random events. This is particularly useful for visualization of unknown binary format data, such as in PLC or SCADA protocols that may have human or other non-repetitive activity for further analysis, reverse engineering, or fast forensic analysis.

Durller, MichaelGeorge↗
NASA NTRS1984

Characterizing the scientific potential of satellite sensors

Algorithms and software were developed for the correction of coherent noise, scan correlated shift, and the bright target saturation effect in Thematic Mapper imagery. In addition, a package of LANDSAT Assessment System programs was developed to demonstrate the results from TM radiometric characterization and calibration work.

Lee, Y.↗
NASA NTRS1997

Automated Reuse of Scientific Subroutine Libraries through Deductive Synthesis

Systematic software construction offers the potential of elevating software engineering from an art-form to an engineering discipline. The desired result is more predictable software development leading to better quality and more maintainable software. However, the overhead costs associated with the formalisms, mathematics, and methods of systematic software construction have largely precluded their adoption in real-world software development. In fact, many mainstream software development organizations, such as Microsoft, still maintain a predominantly oral culture for software development projects; which is far removed from a formalism-based culture for software development. An exception is the limited domain of safety-critical software, where the high-assuiance inherent in systematic software construction justifies the additional cost. We believe that systematic software construction will only be adopted by mainstream software development organization when the overhead costs have been greatly reduced. Two approaches to cost mitigation are reuse (amortizing costs over many applications) and automation. For the last four years, NASA Ames has funded the Amphion project, whose objective is to automate software reuse through techniques from systematic software construction. In particular, deductive program synthesis (i.e., program extraction from proofs) is used to derive a composition of software components (e.g., subroutines) that correctly implements a specification. The construction of reuse libraries of software components is the standard software engineering solution for improving software development productivity and quality.

Lowry, Michael R.↗
NASA NTRS1991

NASA's Software Bank (Cassegrain Feed System)

When Scientific-Atlanta had to design a new Cassegrain antenna, they found that the COSMIC program, "Machine Design of Cassegrain Feed System" allowed for computer simulation of the antenna's performance enabling pre-construction changes to be made. Significant cost savings were effected by the program.

Source record↗
NASA NTRS2013

Towards Efficient Scientific Data Management Using Cloud Storage

A software prototype allows users to backup and restore data to/from both public and private cloud storage such as Amazon's S3 and NASA's Nebula. Unlike other off-the-shelf tools, this software ensures user data security in the cloud (through encryption), and minimizes users operating costs by using space- and bandwidth-efficient compression and incremental backup. Parallel data processing utilities have also been developed by using massively scalable cloud computing in conjunction with cloud storage. One of the innovations in this software is using modified open source components to work with a private cloud like NASA Nebula. Another innovation is porting the complex backup to- cloud software to embedded Linux, running on the home networking devices, in order to benefit more users.

He, Qiming↗
NASA NTRS1997

An Assessmant of a Beofulf System for a Wide Class of Analysis and Design Software

This paper discusses Beowulf systems, focusing on Hyglac, the Beowulf system installed at the Jet Propulsion Laboratory. The purpose of the paper is to assess how a system of this type will perform while running a variety of scientific and engineering analysis and design software.

communications measurement parallel performance me↗
NASA NTRS1992

ROSAT data analysis with EXSAS

For the x-ray observatory ROSAT, data from survey and pointed mission phases taken with different focal plane instruments and according to a complex mission timeline have to be handled. Data analysis therefore puts high demands on appropriate software tools. With EXSAS - the Extended Scientific Analysis System developed with an effort of 20 man years by the German ROSAT Scientific Data Center - a comfortable system for the reduction of data from the ROSAT x-ray and XUV instruments has been made available. EXSAS comprises a large collection of application modules as typically required in analyzing data of this wavelength regime and runs as a specific context in the wide-spread ESO-MIDAS environment. EXSAS, completely written in FORTRAN 77, takes full advantage of all the standards used in MIDAS and therefore, reflects the same portability (different UNIX installations and VMS). If required, the FORTRAN code also enables users to adapt the software in an easy way to their specific needs. To maintain independence from the specifics of different operating systems also on the data input side, all ROSAT data redistributed in the widely accepted FITS format. Although EXSAS has been developed specifically for data analysis of the ROSAT instruments, its structural design is sufficiently general to serve equally well also data from other X-ray and XUV instruments. EXSAS analysis modules are grouped into 4 application packages dealing with Data Preparation and Instrument Correction, Spatial Analysis, Spectral Analysis and Timing Analysis. A special EXSAS header, read and updated by each application, maintains the general information transfer on the origin, the history and the parameter space of the data stored in tables and images. About 100 genuine commands (most of which offer several additional options) allow to interactively explore the functionality of the system. Up to now 40 institutes all over the world have requested the EXSAS software. Maintenance and regular updates of the software and the comprehensive documentation are provided by the ROSAT Scientific Data Center at Garching.

Zimmermann, H. U.↗
DOE OSTI2024

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

ISAVS: Interactive Scalable Analysis and Visualization System

Modern science is inundated with ever increasing data sizes as computational capabilities and image acquisition techniques continue to improve. For example, simulations are tackling ever larger domains with higher fidelity, and high-throughput microscopy techniques generate larger data that are fundamental to gather biologically and medically relevant insights. As the image sizes exceed memory, and even sometimes local disk space, each step in a scientific workflow is impacted. Current software solutions enable data exploration with limited interactivity for visualization and analytic tasks. Furthermore analysis on HPC systems often require complex hand-written parallel implementations of algorithms that suffer from poor portability and maintainability. We present a software infrastructure that simplifies end-to-end visualization and analysis of massive data. First, a hierarchical streaming data access layer enables interactive exploration of remote data, with fast data fetching to test analytics on subsets of the data. Second, a library simplifies the process of developing new analytics algorithms, allowing users to rapidly prototype new approaches and deploy them in an HPC setting. Third, a scalable runtime system automates mapping analysis algorithms to whatever computational hardware is available, reducing the complexity of developing scaling algorithms. Here, we demonstrate the usability and performance of our system using a use case from neuroscience: filtering, registration, and visualization of tera-scale microscopy data. We evaluate the performance of our system using a leadership-class supercomputer, Shaheen II.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

CodeScribe Agent

SF-26-086 CodeScribe introduces a structured, multi-stage pipeline that combines deterministic program analysis with LLM-powered translation to enable incremental, testable Fortran-to-C++ migration. First, `code-scribe index` traverses the project directory tree and produces `scribe.yaml` metadata files recording all modules, subroutines, and functions at each level, giving the LLM accurate structural context instead of a hallucinated codebase model. Second, `code-scribe draft` performs the deterministic portion of translation — converting Fortran types to C++ equivalents, replacing `use` statements with `#include` and `using namespace` directives, and detecting constructs requiring special handling — while embedding`scribe-prompt` annotations that guide the LLM through non-trivial cases such as statement-function-to-lambda conversions and `extern "C"` wrapper generation. Third, `code-scribe translate` applies project-specific TOML-based few-shot prompt templates and submits the composed prompt to a pluggable LLM backend (OpenAI, Anthropic, Argonne ARGO, any OpenAI-compatible endpoint, or local Hugging Face checkpoints), producing a C++ source file, a header, and a Fortran-C++ interface file for each translated routine so the codebase compiles and runs correctly throughout the migration. Beyond translation, CodeScribe includes a tool-using coding agent (`code-scribe agent`) with read, bash, edit, and write capabilities, and a bounded loop mode (`code-scribe loop`) that runs repeated stateless agent sessions over a task file with restricted tool access — enabling sustained, auditable software development workflows for broader scientific computing tasks.

Dhruv, Akash [Argonne National Laboratory (ANL), A↗
DOE OSTI2014

Numerical Implementation of Time-Dependent Density Functional Theory for Extended Systems in Extreme Environments

In recent years, DFT-MD has been shown to be a useful computational tool for exploring the properties of WDM. These calculations achieve excellent agreement with shock compression experiments, which probe the thermodynamic parameters of the Hugoniot state. New X-ray Thomson Scattering diagnostics promise to deliver independent measurements of electronic density and temperature, as well as structural information in shocked systems. However, they require the development of new levels of theory for computing the associated observables within a DFT framework. The experimentally observable x-ray scattering cross section is related to the electronic density-density response function, which is obtainable using TDDFT - a formally exact extension of conventional DFT that describes electron dynamics and excited states. In order to develop a capability for modeling XRTS data and, more generally, to establish a predictive capability for first principles simulations of matter in extreme conditions, real-time TDDFT with Ehrenfest dynamics has been implemented in an existing PAW code for DFT-MD calculations. The purpose of this report is to record implementation details and benchmarks as the project advances from software development to delivering novel scientific results. Results range from tests that establish the accuracy, efficiency, and scalability of our implementation, to calculations that are verified against accepted results in the literature. Aside from the primary XRTS goal, we identify other more general areas where this new capability will be useful, including stopping power calculations and electron-ion equilibration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Final project report for DE-SC0010620: Scale-aware, improved hydrological and biogeochemical simulations of the Amazon under a changing climate

Shen was the PI for DOE project entitled Scale-Aware, Improved Hydrological and Biogeochemical Simulations of the Amazon Under a Changing Climate (contract DE-SC0010620; PI: Chaopeng Shen; co-PI, John Melack, William Riley, $976,000, 2013-2018). Under this project, the group has made substantial progress in (a) scientific advancement: (b) model and software engineering development; (c) aided parallel DoE project; (d) generating datasets; and (e) graduate and postdoc education that are useful global data fusion and model validation; and (f) participated and presented in several conferences. In summary, we have published 15 peer-reviewed papers (citations bolded below) and numerous conference presentations. One more paper is still under review. Our software progress has been shared with the wider community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Science Reach of the SuperCDMS SNOLAB Experiment (Final Report)

The work carried out as part of this project focuses on the development of software tools to calculate the scientific reach of the SuperCDMS dark matter detection experiment, and to enable projection of the potential reach of future experiments base on this technology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Fundamental Mechanisms Controlling Dislocation-Obstacle Interactions in Metals and Alloys

This project combined modeling and experimentation across micro-meso-macro length scales to investigate the role of long-range internal stresses associated with obstacles and dislocation populations, in the deformation response of cubic metals. In addition to unique insights into the physical behavior of metals, advances were also made in modeling techniques and tools at the meso and atomistic level, and new characterization methods were developed and disseminated to the scientific community. Twenty eight journal papers, two dissertations and three theses have served as vehicles to share the gained scientific knowledge, and two opensource software packages have been developed, maintained and distributed. Additional publications are in progress.

36 MATERIALS SCIENCE↗