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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

NEAMS Technical Area Support in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a foundational capability used by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to create over 15 different simulation tools for advanced nuclear reactors. Due to this ubiquity, improvements to the framework in support of modeling and simulation goals are critical to the program. These improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and other new capabilities. The work described in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities outlined in this report include implementing hash table matrix assembly for efficient sparsity pattern construction for contact in BISON, developing re-step testing infrastructure for ensuring the viability of overlapping domain coupling between SAM and Pronghorn, allowing unique preconditioners for single-input multi-system solves, supporting multi-system in MOOSE’s workhorse executioners, and many more smaller feature enhancements and bug fixes.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Comparison between Invariant and Equivariant Classical and Quantum Graph Neural Networks

Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with graph structures. Therefore, deep geometric methods, such as graph neural networks (GNNs), have been leveraged for various data analysis tasks in high-energy physics. One typical task is jet tagging, where jets are viewed as point clouds with distinct features and edge connections between their constituent particles. The increasing size and complexity of the LHC particle datasets, as well as the computational models used for their analysis, have greatly motivated the development of alternative fast and efficient computational paradigms such as quantum computation. In addition, to enhance the validity and robustness of deep networks, we can leverage the fundamental symmetries present in the data through the use of invariant inputs and equivariant layers. In this paper, we provide a fair and comprehensive comparison of classical graph neural networks (GNNs) and equivariant graph neural networks (EGNNs) and their quantum counterparts: quantum graph neural networks (QGNNs) and equivariant quantum graph neural networks (EQGNN). The four architectures were benchmarked on a binary classification task to classify the parton-level particle initiating the jet. Based on their area under the curve (AUC) scores, the quantum networks were found to outperform the classical networks. However, seeing the computational advantage of quantum networks in practice may have to wait for the further development of quantum technology and its associated application programming interfaces (APIs).

Forestano, Roy T. (ORCID:0000000203552076)↗
DOE OSTI2025

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach

Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations’ outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Deliver Signal Phase and Timing (SPAT) for Energy Optimization of Vehicle Cohort Via Cloud-Computing and LTE Communications

Predictive Signal Phase and Timing (SPAT) message set is one fundamental building block for vehicle-to-infrastructure (V2I) applications such as Eco-Approach and Departure (EAD) at traffic signal controlled urban intersections. Among the two complementary communication methods namely short-range sidelink (PC5) and long-range cellular radio link (Uu), this paper documents the work with long-range link: the complete data chain includes connecting to the traffic signals via existing backhaul communication network, collecting the raw signal phase state data, predicting the signal state changes and delivering the SPAT data via a geofenced service to requests over HTTP protocols. An Application Programming Interface (API) library is developed to support various cellular data transmission reduction and latency improvement techniques. An emulation-based algorithm is applied to predict the traffic signal state changes to provide adequate prediction horizon (e.g., at minimum 2 minutes) for the cohort energy optimization. In fact, the same connectivity and SPAT delivery methodology has been applied to traffic signalized intersections nationwide in the United States upon public agency approvals for access to their firewalled traffic control network and signal control systems or directly to individual controllers. This methodology proves its effectiveness and potential for rapid growth of such SPAT deliveries at mass production scale without needing infrastructure hardware retrofit or excessive communication means. To support the energy optimization of light and heavy-duty vehicle cohorts of mixed automation and propulsion systems (EV, ICE and hybrid), the connection and SPAT deliveries at two sites were completed, including public roads in Washtenaw County, Michigan and closed track test sites at American Center for Mobility (ACM) in Ypsilanti, Michigan. However, only closed test track results at ACM will be presented in this paper. A neuroevolution based optimizer is developed and implemented to control the speed of a vehicle cohort with different propulsion systems and automation levels. Closed track tests showed significant energy savings of the cohort operation.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1994

Constraint based scheduling for the Goddard Space Flight Center distributed Active Archive Center's data archive and distribution system

The Goddard Space Flight Center (GSFC) Distributed Active Archive Center (DAAC) has been operational since October 1, 1993. Its mission is to support the Earth Observing System (EOS) by providing rapid access to EOS data and analysis products, and to test Earth Observing System Data and Information System (EOSDIS) design concepts. One of the challenges is to ensure quick and easy retrieval of any data archived within the DAAC's Data Archive and Distributed System (DADS). Over the 15-year life of EOS project, an estimated several Petabytes (10(exp 15)) of data will be permanently stored. Accessing that amount of information is a formidable task that will require innovative approaches. As a precursor of the full EOS system, the GSFC DAAC with a few Terabits of storage, has implemented a prototype of a constraint-based task and resource scheduler to improve the performance of the DADS. This Honeywell Task and Resource Scheduler (HTRS), developed by Honeywell Technology Center in cooperation the Information Science and Technology Branch/935, the Code X Operations Technology Program, and the GSFC DAAC, makes better use of limited resources, prevents backlog of data, provides information about resources bottlenecks and performance characteristics. The prototype which is developed concurrently with the GSFC Version 0 (V0) DADS, models DADS activities such as ingestion and distribution with priority, precedence, resource requirements (disk and network bandwidth) and temporal constraints. HTRS supports schedule updates, insertions, and retrieval of task information via an Application Program Interface (API). The prototype has demonstrated with a few examples, the substantial advantages of using HTRS over scheduling algorithms such as a First In First Out (FIFO) queue. The kernel scheduling engine for HTRS, called Kronos, has been successfully applied to several other domains such as space shuttle mission scheduling, demand flow manufacturing, and avionics communications scheduling.

Short, Nick, Jr.↗
NASA NTRS1995

Flexible Revision Of Data-Processing Communications

Distributed Objects Protocol Layer (DOPL) software system implements protocol for communications among software objects programmed in C++ computer language. DOPL is application-program interface (API). Enables communication of data without regard for which specific computer(s) and operating system(s) is (are) in use. No extension of the C++ language necessary for use of DOPL.

Burleigh, Scott C.↗
NASA NTRS1996

Fifth NASA Goddard Conference on Mass Storage Systems and Technologies.

This document contains copies of those technical papers received in time for publication prior to the Fifth Goddard Conference on Mass Storage Systems and Technologies. As one of an ongoing series, this conference continues to serve as a unique medium for the exchange of information on topics relating to the ingestion and management of substantial amounts of data and the attendant problems involved. This year's discussion topics include storage architecture, database management, data distribution, file system performance and modeling, and optical recording technology. There will also be a paper on Application Programming Interfaces (API) for a Physical Volume Repository (PVR) defined in Version 5 of the Institute of Electrical and Electronics Engineers (IEEE) Reference Model (RM). In addition, there are papers on specific archives and storage products.

Kobler, Benjamin↗
NASA NTRS1996

Fifth NASA Goddard Conference on Mass Storage Systems and Technologies

This document contains copies of those technical papers received in time for publication prior to the Fifth Goddard Conference on Mass Storage Systems and Technologies held September 17 - 19, 1996, at the University of Maryland, University Conference Center in College Park, Maryland. As one of an ongoing series, this conference continues to serve as a unique medium for the exchange of information on topics relating to the ingestion and management of substantial amounts of data and the attendant problems involved. This year's discussion topics include storage architecture, database management, data distribution, file system performance and modeling, and optical recording technology. There will also be a paper on Application Programming Interfaces (API) for a Physical Volume Repository (PVR) defined in Version 5 of the Institute of Electrical and Electronics Engineers (IEEE) Reference Model (RM). In addition, there are papers on specific archives and storage products.

Kobler, Benjamin↗
NASA NTRS1998

An Object-Oriented Interface to the CCSDS Ground Telecommand Services

The Telecommand Data Routing and Channel Services defined by the Consultative Committee for Space Data Systems (CCSDS) are flexible enough to support a myriad of commanding models. Because the standard is so broad, the traditional approach has been to implement only the portion of the standard needed by the particular spacecraft being tested/operated. Tasked with providing Telecommand Services for an entire class of spacecraft, where each spacecraft may choose any valid CCSDS commanding model, NASA Code 584 designed a common architecture capable of handling the full CCSDS protocol. The solution uses another CCSDS standard - the Standard Formatted Data Unit (SFDU) as the interface to the Telecommand Services. SFDUs provide a consistent way of labelling data objects, as well as allowing data objects to encapsulate other data objects. The resulting interface is: - Flexible: The full Data Routing and Channel Services are available via a single interface. The client (i.e. the command source) may enter commands at any layer within the protocol stack, specify any of the data aggregation or segmentation methods, and dynamically set any configuration parameter defined in the standard. - Object-oriented: Each object specifies both the data and the actions to be performed with the data. An object may contain other objects. - Expandable: New capabilities are added by defining new objects. Objects pass thru the protocol layers until they reach the applicable layer. The resulting design is: - Modular: The logic for each protocol layer is contained in a separate Application Program Interface (API). The objects used for the external interface are also used for communication between layers. - Distributable: The design can be split along any layer boundary for distribution across multiple machines. The objects ensure data consistency across platforms. This paper describes the SFDU-based interface and the resulting protocol implementation. The implementation is currently used by NASA (National Aeronautics and Space Administration) for integration & test of the microwave Anisotropy Probe (MAP) and Earth observer-I (EO-l) spacecraft. It will be used for post-launch operations of these spacecraft as well as the Imager for Magnetopause to Aurora Global Exploration (IMAGE) spacecraft.

Ray, Timothy Joseph↗
NASA NTRS1998

Instrument Remote Control via the Astronomical Instrument Markup Language

The Instrument Remote Control (IRC) project ongoing at NASA's Goddard Space Flight Center's (GSFC) Information Systems Center (ISC) supports NASA's mission by defining an adaptive intranet-based framework that provides robust interactive and distributed control and monitoring of remote instruments. An astronomical IRC architecture that combines the platform-independent processing capabilities of Java with the power of Extensible Markup Language (XML) to express hierarchical data in an equally platform-independent, as well as human readable manner, has been developed. This architecture is implemented using a variety of XML support tools and Application Programming Interfaces (API) written in Java. IRC will enable trusted astronomers from around the world to easily access infrared instruments (e.g., telescopes, cameras, and spectrometers) located in remote, inhospitable environments, such as the South Pole, a high Chilean mountaintop, or an airborne observatory aboard a Boeing 747. Using IRC's frameworks, an astronomer or other scientist can easily define the type of onboard instrument, control the instrument remotely, and return monitoring data all through the intranet. The Astronomical Instrument Markup Language (AIML) is the first implementation of the more general Instrument Markup Language (IML). The key aspects of our approach to instrument description and control applies to many domains, from medical instruments to machine assembly lines. The concepts behind AIML apply equally well to the description and control of instruments in general. IRC enables us to apply our techniques to several instruments, preferably from different observatories.

Sall, Ken↗
NASA NTRS2000

Subsetting and Formatting Landsat-7 LOR ETM+ and Data Products

The Landsat-7 Processing System (LPS) processes Landsat-7 Enhanced Thematic Mapper (ETM+) instrument data into large, contiguous segments called "subintervals" and stores them in Level OR (LOR) data files. The LPS processed subinterval products must be subsetted and reformatted before the Level I processing systems can ingest them. The initial full subintervals produced by the LPS are stored mainly in HDF Earth Observing System (HDF-EOS) format which is an extension to the Hierarchical Data Format (HDF). The final LOR products are stored in native HDF format. Primarily the EOS Core System (ECS) and alternately the DAAC Emergency System (DES) subset the subinterval data for the operational Landsat-7 data processing systems. The HDF and HDF-EOS application programming interfaces (APIs) can be used for extensive data subsetting and data reorganization. A stand-alone subsetter tool has been developed which is based on some of the DES code. This tool makes use of the HDF and HDFEOS APIs to perform Landsat-7 LOR product subsetting and demonstrates how HDF and HDFEOS can be used for creating various configurations of full LOR products. How these APIs can be used to efficiently subset, format, and organize Landsat-7 LOR data as demonstrated by the subsetter tool and the DES is discussed.

Reid, Michael R.↗
NASA NTRS1999

On the Use of CAD-Native Predicates and Geometry in Surface Meshing

Several paradigms for accessing CAD geometry during surface meshing for CFD are discussed. File translation, inconsistent geometry engines and non-native point construction are all identified as sources of non-robustness. The paper argues in favor of accessing CAD parts and assemblies in their native format, without translation, and for the use of CAD-native predicates and constructors in surface mesh generation. The discussion also emphasizes the importance of examining the computational requirements for exact evaluation of triangulation predicates during surface meshing. The native approach is demonstrated through an algorithm for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique specially developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space. The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. The algorithm terminates after achieving a prespecified measure of mesh quality and produces a triangulation such that no angle is less than a given angle bound, a or greater than pi - 2alpha. This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to the output triangulations for a variety of CAD parts, the discussion presents related theoretical results which assert the existence of such an angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

Aftosmis, M. J.↗
NASA NTRS2002

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

Haimes, Robert↗
NASA NTRS1998

Automatic Generation of CFD-Ready Surface Triangulations from CAD Geometry

This paper presents an approach for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, without translation, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique which was developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space, The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. Sites are inserted using a variety of priority queues to ensure that new insertions will address the worst triangles first, As a result of this strategy, the algorithm will return its 'best' mesh for a given (prespecified) number of sites. Alternatively, the algorithm may be allowed to terminate naturally after achieving a prespecified measure of mesh quality. The resulting triangulations are 'CFD-ready' in that: (1) Edges match the underlying part model to within a specified tolerance. (2) Triangles on disjoint surfaces in close proximity have matching length-scales. (3) The algorithm produces a triangulation such that no angle is less than a given angle bound, alpha, or greater than Pi - 2alpha This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to tile output triangulations for a variety of CAD parts, tile discussion presents related theoretical results which assert the existence of such all angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

Aftosmis, M. J.↗
NASA NTRS1997

Steady-State Cycle Deck Launcher Developed for Numerical Propulsion System Simulation

One of the objectives of NASA's High Performance Computing and Communications Program's (HPCCP) Numerical Propulsion System Simulation (NPSS) is to reduce the time and cost of generating aerothermal numerical representations of engines, called customer decks. These customer decks, which are delivered to airframe companies by various U.S. engine companies, numerically characterize an engine's performance as defined by the particular U.S. airframe manufacturer. Until recently, all numerical models were provided with a Fortran-compatible interface in compliance with the Society of Automotive Engineers (SAE) document AS681F, and data communication was performed via a standard, labeled common structure in compliance with AS681F. Recently, the SAE committee began to develop a new standard: AS681G. AS681G addresses multiple language requirements for customer decks along with alternative data communication techniques. Along with the SAE committee, the NPSS Steady-State Cycle Deck project team developed a standard Application Program Interface (API) supported by a graphical user interface. This work will result in Aerospace Recommended Practice 4868 (ARP4868). The Steady-State Cycle Deck work was validated against the Energy Efficient Engine customer deck, which is publicly available. The Energy Efficient Engine wrapper was used not only to validate ARP4868 but also to demonstrate how to wrap an existing customer deck. The graphical user interface for the Steady-State Cycle Deck facilitates the use of the new standard and makes it easier to design and analyze a customer deck. This software was developed following I. Jacobson's Object-Oriented Design methodology and is implemented in C++. The AS681G standard will establish a common generic interface for U.S. engine companies and airframe manufacturers. This will lead to more accurate cycle models, quicker model generation, and faster validation leading to specifications. The standard will facilitate cooperative work between industry and NASA. The NPSS Steady-State Cycle Deck team released a batch version of the Steady-State Cycle Deck in March 1996. Version 1.1 was released in June 1996. During fiscal 1997, NPSS accepted enhancements and modifications to the Steady-State Cycle Deck launcher. Consistent with NPSS' commercialization plan, these modifications will be done by a third party that can provide long-term software support.

VanDrei, Donald E.↗
NASA NTRS1997

Configuration Management File Manager Developed for Numerical Propulsion System Simulation

One of the objectives of the High Performance Computing and Communication Project's (HPCCP) Numerical Propulsion System Simulation (NPSS) is to provide a common and consistent way to manage applications, data, and engine simulations. The NPSS Configuration Management (CM) File Manager integrated with the Common Desktop Environment (CDE) window management system provides a common look and feel for the configuration management of data, applications, and engine simulations for U.S. engine companies. In addition, CM File Manager provides tools to manage a simulation. Features include managing input files, output files, textual notes, and any other material normally associated with simulation. The CM File Manager includes a generic configuration management Application Program Interface (API) that can be adapted for the configuration management repositories of any U.S. engine company.

Follen, Gregory J.↗
NASA NTRS2006

ECHO Status for International Partners

The EOS Clearinghouse (ECHO) is a clearinghouse of spatial and temporal metadata, inclusive of NASA's Distributed Active Archive Center (DAAC) data holdings, that enables the science community to more easily exchange NASA data and information. Currently, ECHO has metadata descriptors for over 55 million individual data granules and 13 million browse images. The majority of ECHO's holdings come directly from data held in the NASA DAACs. The science disciplines and domains represented in ECHO are diverse and include metadata for all of NASA's Science Focus Area data. As middleware for a service-oriented enterprise, ECHO offers access to its capabilities through a set of publicly available Application Program Interfaces (APIs). More information about ECHO is available at http://eos.nasa.gov.echo. The presentation will discuss the status of the ECHO Partners, holdings, and activities, including the transition from the EOS Data Gateway to the Warehouse Inventory Search Tool (WIST)

Weinstein, Beth↗
NASA NTRS2006

The Virtual Solar Observatory and the Heliophysics Meta-Virtual Observatory

The Virtual Solar Observatory (VSO) has survived its infancy and provides metadata search and data identification for measurements from 45 instrument data sets held at 12 online archives, as well as flare and coronal mass ejection (CME) event lists. Like any toddler, the VSO is good at getting into anything and everything, and is now extending its grasp to more data sets, new missions, and new access methods using its application programming interface (API). We discuss and demonstrate recent changes, including developments for STEREO and SDO, and an IDL-callable interface for the VSO API. We urge the heliophysics community to help civilize this obstreperous youngster by providing input on ways to make the VSO even more useful for system science research in its role as part of the growing cluster of Heliophysics Virtual Observatories.

Gurman, J. B.↗