Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “scientific software development”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toward 3D data visualization using virtual reality tools

Virtual Reality (VR) offers the opportunity to display data, instrumentation, and experimental setups in three dimensions and gives the user the ability to interact with the objects. This technology moves visualization beyond two-dimensional projections on a flat screen with a fixed field of view in which a keyboard or another similar controller is needed to change the view. Advances in both hardware and software for VR make it possible for the non-expert to develop visualization tools for scientific applications both for viewing and for sharing data or diagnostic hardware between users in three dimensions. Furthermore, this manuscript describes application development using two VR software tools, Unity gaming engine and A-frame, for visualizing data and high energy physics targets.

47 OTHER INSTRUMENTATION↗
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 OSTI2021

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Lessons Learned From Developing A Streaming Data Framework for Scientific Analysis

We describe the development and usage of a streaming data analysis software framework. The framework is used for three different applications: Earth science hyper-spectral imaging analysis, Electromyograph pattern detection, and Electroencephalogram state determination. In each application the framework was used to answer a series of science questions which evolved with each subsequent answer. This evolution is summarized in the form of lessons learned.

Wheeler. Kevin R.↗
DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Visualization Quality Assessment

Understanding how inaccuracies in visualizations affect users’ perception and understanding of scientific data is hard. Inaccuracies in visualizations are quite common and could arise from a range of sources such as errors in the original dataset arising from compression artifacts, errors in the capturing device, noise during transmission of the data, effects due to the algorithm being used to convert data to visualization images, images generated from neural networks, and sources we have yet to discover. Many image quality assessment metrics have been developed to quantify image errors. However, these are usually focused on “natural images” rather than visualizations of scientific data. Common image quality assessment metrics (IQAs) include MSE, PSNR, perceptual metrics such SSIM, FSIM as well as perceptual metrics using deep learning approaches. However, a critical part of understanding how errors are perceived by humans, and subsequently developing more accurate quality assessment metrics, is through user evaluation studies. The goal of this software is to develop a visualization quality assessment (VQA) process that will enable the generation of VQAs that can be used to quantify errors in scientific data visualizations. The VQA development process will include software to support user evaluation experimental design, analysis of visualization differences against standard quality metrics, and the ability to develop additional VQA metrics specific to scientific visualization images.

Grosset, Andre↗
NASA NTRS2016

Automation of Flight Software Regression Testing

NASA is developing the Space Launch System (SLS) to be a heavy lift launch vehicle supporting human and scientific exploration beyond earth orbit. SLS will have a common core stage, an upper stage, and different permutations of boosters and fairings to perform various crewed or cargo missions. Marshall Space Flight Center (MSFC) is writing the Flight Software (FSW) that will operate the SLS launch vehicle. The FSW is developed in an incremental manner based on "Agile" software techniques. As the FSW is incrementally developed, testing the functionality of the code needs to be performed continually to ensure that the integrity of the software is maintained. Manually testing the functionality on an ever-growing set of requirements and features is not an efficient solution and therefore needs to be done automatically to ensure testing is comprehensive. To support test automation, a framework for a regression test harness has been developed and used on SLS FSW. The test harness provides a modular design approach that can compile or read in the required information specified by the developer of the test. The modularity provides independence between groups of tests and the ability to add and remove tests without disturbing others. This provides the SLS FSW team a time saving feature that is essential to meeting SLS Program technical and programmatic requirements. During development of SLS FSW, this technique has proved to be a useful tool to ensure all requirements have been tested, and that desired functionality is maintained, as changes occur. It also provides a mechanism for developers to check functionality of the code that they have developed. With this system, automation of regression testing is accomplished through a scheduling tool and/or commit hooks. Key advantages of this test harness capability includes execution support for multiple independent test cases, the ability for developers to specify precisely what they are testing and how, the ability to add automation, and the ability of the harness and cases to be executed continually. This test concept is an approach that can be adapted to support other projects.

Tashakkor, Scott B.↗
DOE OSTI2022

Livermore tomography tools: Accurate, fast, and flexible software for tomographic science

Livermore Tomography Tools (LTT) is a customizable scientific software package that enables a broad range of research and development efforts into computed tomography (CT). Here, it was developed to process x-ray and neutron CT data accurately and rapidly from raw detector counts to reconstructed volumes with the flexibility to handle many special cases. LTT fulfills long-term CT software goals to provide quantitatively accurate results reported in physical units (e.g., mm -1 or cm -1 ) while exploiting all available computational advantages to maximize speed. Written in C/C++ with support for multiple CPUs and GPUs, LTT runs on many computing platforms (Linux/Unix, Windows, and Mac; laptops to supercomputers). As a result, LTT can:process data acquired from various custom-built and commercially available CT scanners, model and simulate x-ray and neutron interactions to encourage algorithm prototyping, and allow for rapid insertion of the latest algorithms.We describe LTT’s software architecture, user interfaces, and its 88 algorithms (as of this writing) for pre-processing, reconstruction, post-processing, and simulation that support many scanner geometries (parallel-, fan-, cone-beam, and custom). Several applications are presented that illustrate LTT’s accuracy, speed, and flexibility relative to other solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗
DOE OSTI2025

X-Ray Imaging and Spectroscopy Mission

The X-Ray Imaging and Spectroscopy Mission (XRISM) is a joint mission between the Japan Aerospace Exploration Agency (JAXA) and the National Aeronautics and Space Administration (NASA) in collaboration with the European Space Agency (ESA). In addition to the three space agencies, universities and research institutes from Japan, North America, and Europe have joined to contribute to developing satellite and onboard instruments, data-processing software, and the scientific observation program. XRISM is the successor to the ASTRO-H (Hitomi) mission, which ended prematurely in 2016. Its primary science goal is to examine astrophysical problems with precise, high-resolution X-ray spectroscopy. XRISM promises to discover new horizons in X-ray astronomy. It carries a 6 × 6 pixelized X-ray microcalorimeter on the focal plane of an X-ray mirror assembly (Resolve) and a co-aligned X-ray CCD camera (Xtend) that covers the same energy band over a large field of view. XRISM utilizes the Hitomi heritage, but all designs were reviewed. The attitude and orbit control system was improved in hardware and software. The spacecraft was launched from the JAXA Tanegashima Space Center on 2023 September 6 (UTC). During the in-orbit commissioning phase, the onboard components were activated. Although the gate valve protecting the Resolve sensor with a thin beryllium X-ray entrance window was not yet opened, scientific observation started in 2024 February with the planned performance verification observation program. The nominal observation program commenced with the following guest observation program beginning in 2024 September.

Astronomy and AstroPhysics↗
NASA NTRS1999

The Kalman Filter and High Performance Computing at NASA's Data Assimilation Office (DAO)

Atmospheric data assimilation is a method of combining actual observations with model simulations to produce a more accurate description of the earth system than the observations alone provide. The output of data assimilation, sometimes called "the analysis", are accurate regular, gridded datasets of observed and unobserved variables. This is used not only for weather forecasting but is becoming increasingly important for climate research. For example, these datasets may be used to assess retrospectively energy budgets or the effects of trace gases such as ozone. This allows researchers to understand processes driving weather and climate, which have important scientific and policy implications. The primary goal of the NASA's Data Assimilation Office (DAO) is to provide datasets for climate research and to support NASA satellite and aircraft missions. This presentation will: (1) describe ongoing work on the advanced Kalman/Lagrangian filter parallel algorithm for the assimilation of trace gases in the stratosphere; and (2) discuss the Kalman filter in relation to other presentations from the DAO on Four Dimensional Data Assimilation at this meeting. Although the designation "Kalman filter" is often used to describe the overarching work, the series of talks will show that the scientific software and the kind of parallelization techniques that are being developed at the DAO are very different depending on the type of problem being considered, the extent to which the problem is mission critical, and the degree of Software Engineering that has to be applied.

Lyster, Peter M.↗
NASA NTRS2002

Long Term Manipulations of Intact Microbial Mat Communities in a Greenhouse Collaboratory: Simulating Earth's Present and Past Field Environments

Photosynthetic microbial mat communities were obtained from marine hypersaline saltern ponds, maintained in a greenhouse facility, and examined for the effects of salinity variations. Because these microbial mats are considered to be useful analogs of equivalent ancient marine communities, they offer insights about evolutionary events during the greater than 3 billion year time interval wherein mats co-evolved with Earth's geosphere and atmosphere. Although photosynthetic mats can be highly dynamic and exhibit extremely high activity, the mats in the present study have been maintained for more than one year with relatively minor changes. The major groups of microorganisms, as assayed using microscopic, genetic, and biomarker methodologies, are essentially the same as those in the original field samples. Field and greenhouse mats were similar with respect to rates of exchange of oxygen and dissolved inorganic carbon across the mat-water interface, both during the day and at night. Field and greenhouse mats exhibited similar rates of efflux of methane and hydrogen. Manipulations of salinity in the water overlying the mats produced changes in the community that strongly resemble those observed in the field. A collaboratory testbed and an array of automated features are being developed to support remote scientific experimentation with the assistance of intelligent software agents. This facility will permit teams of investigators to explore ancient environmental conditions that are rare or absent today but might have influenced the early evolution of these photosynthetic ecosystems.

Bebout, Brad↗
NASA NTRS2003

Modernizing Fortran 77 Legacy Codes

An incremental approach to modernization of scientific software written in the Fortran 77 computing language has been developed. This approach makes it possible to preserve the investment in legacy Fortran software while augmenting the software with modern capabilities to satisfy expanded requirements. This approach could be advantageous (1) in situations in which major rewriting of application programs is undesirable or impossible, or (2) as a means of transition to major rewriting.

Decyk, Viktor↗
DOE OSTI2020

Beowulf v2.5.3 User Guide: Revision 5

This document is a user guide for the Beowulf (rebranding of Watchmen) tool. It describes how operators can access and utilize the application's functionality. Beowulf is a research software application developed by Pacific Northwest National Laboratory (PNNL) that incorporates the scientific and operational expertise for reviewing data from treaty monitoring radionuclide stations. These stations are part of a worldwide network to monitor for nuclear explosions, and the data they produce are critical to make the determination of whether a sample is from a nuclear explosion or some other source (i.e., nuclear reactor or medical isotope production facility). Stations deliver their measurements and system status to the International Monitoring System (IMS), which forwards it via email to all subscribers. Beowulf is capable of processing data from several radioxenon station types and development is in progress on a solution for particulate stations. Screening of data in Beowulf may be done by a number of different users such as radionuclide analysts, evaluators, and data quality experts. This guide is provided to assist those users in navigating the application. The term Beowulf is used generically throughout this document to refer to any of the various components in the software application. The user interface that is viewed with a web browser is the primary focus of this user guide. Other components include a database to store measurements and state of health (SOH) data; and the data loader that monitors incoming emails, parses the data, populates the database, does the initial analysis, and routes data for review.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum Application Specifications and Benchmarks

This software describes computational tasks for quantum computers that are derived from LANL basic science research applications such as the modeling of materials, chemicals and compounds at atomic scales. The computations focus on quantum simulation tasks, such as quantum dynamics, thermal state preparation and ground state estimation. The primary function of the software is to develop estimates of the requirements for large-scale fault-tolerant quantum computers to solve these scientific computations. The secondary focus of the software are codes for assessing the limitations of conducting quantum computations on classical computers.

Coffrin, Carleton↗
NASA NTRS1992

AXAF user interfaces for heterogeneous analysis environments

The AXAF Science Center (ASC) will develop software to support all facets of data center activities and user research for the AXAF X-ray Observatory, scheduled for launch in 1999. The goal is to provide astronomers with the ability to utilize heterogeneous data analysis packages, that is, to allow astronomers to pick the best packages for doing their scientific analysis. For example, ASC software will be based on IRAF, but non-IRAF programs will be incorporated into the data system where appropriate. Additionally, it is desired to allow AXAF users to mix ASC software with their own local software. The need to support heterogeneous analysis environments is not special to the AXAF project, and therefore finding mechanisms for coordinating heterogeneous programs is an important problem for astronomical software today. The approach to solving this problem has been to develop two interfaces that allow the scientific user to run heterogeneous programs together. The first is an IRAF-compatible parameter interface that provides non-IRAF programs with IRAF's parameter handling capabilities. Included in the interface is an application programming interface to manipulate parameters from within programs, and also a set of host programs to manipulate parameters at the command line or from within scripts. The parameter interface has been implemented to support parameter storage formats other than IRAF parameter files, allowing one, for example, to access parameters that are stored in data bases. An X Windows graphical user interface called 'agcl' has been developed, layered on top of the IRAF-compatible parameter interface, that provides a standard graphical mechanism for interacting with IRAF and non-IRAF programs. Users can edit parameters and run programs for both non-IRAF programs and IRAF tasks. The agcl interface allows one to communicate with any command line environment in a transparent manner and without any changes to the original environment. For example, the authors routinely layer the GUI on top of IRAF, ksh, SMongo, and IDL. The agcl, based on the facilities of a system called Answer Garden, also has sophisticated support for examining documentation and help files, asking questions of experts, and developing a knowledge base of frequently required information. Thus, the GUI becomes a total environment for running programs, accessing information, examining documents, and finding human assistance. Because the agcl can communicate with any command-line environment, most projects can make use of it easily. New applications are continually being found for these interfaces. It is the authors' intention to evolve the GUI and its underlying parameter interface in response to these needs - from users as well as developers - throughout the astronomy community. This presentation describes the capabilities and technology of the above user interface mechanisms and tools. It also discusses the design philosophies guiding the work, as well as hopes for the future.

Mandel, Eric↗
NASA NTRS1976

Caltech/JPL Conference on Image Processing Technology, Data Sources and Software for Commercial and Scientific Applications

Recent advances in image processing and new applications are presented to the user community to stimulate the development and transfer of this technology to industrial and commercial applications. The Proceedings contains 37 papers and abstracts, including many illustrations (some in color) and provides a single reference source for the user community regarding the ordering and obtaining of NASA-developed image-processing software and science data.

Redmann, G. H.↗
DOE OSTI2021

hls4ml: An Open-Source Codesign Workflow to Empower Scientific Low-Power Machine Learning Devices

Accessible machine learning algorithms, software, and diagnostic tools for energy-efficient devices and systems are extremely valuable across a broad range of application domains. In scientific domains, real-time near-sensor processing can drastically improve experimental design and accelerate scientific discoveries. To support domain scientists, we have developed hls4ml, an open-source software-hardware codesign workflow to interpret and translate machine learning algorithms for implementation with both FPGA and ASIC technologies. We expand on previous hls4ml work by extending capabilities and techniques towards low-power implementations and increased usability: new Python APIs, quantization-aware pruning, end-to-end FPGA workflows, long pipeline kernels for low power, and new device backends include an ASIC workflow. Taken together, these and continued efforts in hls4ml will arm a new generation of domain scientists with accessible, efficient, and powerful tools for machine-learning-accelerated discovery.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗