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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

SHARP-Net: Platform for Self-Healing and Attack Resilient PMU Networks

Synchrophasor technology plays a pivotal role in developing the next generation of wide-area monitoring, protection, and control in the smart grid environment. As technology and communications infrastructures evolve, however, so do the attack surfaces in the synchrophasor network that can be exploited by advanced persistent threat (APT) actors to affect power system stability and reliability. In this paper, we propose a novel platform for developing a self-healing and attack-resilient PMU network (SHARP-Net) by instituting a state-of-the-art intrusion detection system (IDS) with an intrusion mitigation system (IMS) and an alert management system (AMS). In particular, the proposed platform detects anomalies during cyberattacks on phasor data concentrators (PDCs) based on the rules defined in the IDS, then the generated alerts are published to the IMS through the AMS. The proposed IMS proceeds to take automated corrective responses to mitigate cyberattacks by reconfiguring the synchrophasor network to isolate the compromised PDCs, and it orchestrates new PDCs to prevent the future propagation of attacks. Further, the IMS restores the system's observability by reconnecting the new PDCs to make the grid attack-resilient. In this work, the SHARP-Net platform is developed by using Python-based libraries, minimega's software-defined network, and virtual machine orchestration. We implement and validate the proposed SHARP-Net architecture by testing a PMU network in the smart grid environment. SHARP-Net showed promising performance in detecting cyberattacks and mitigating them through the network reconfiguration.

computer architecture↗
DOE OSTI2021

Axom

Axom is an open-source library of "building block" software components that provide core infrastructure capabilities for HPC applications. Such capabilities include: input file parsing and verification for various file formats, format specification for material shape input to multi-material simulations and tools for placing those shapes on meshes, parallel distributed coordination of diagnostic messages, geometric primitives, spatial queries and spatial search acceleration data structures, in memory key-value data store for managing simulation data and parallel file I/O. Axom components are used widely across LLNL Advanced Simulation and Computing program applications. It is also part of the LLNL institutionally-supported RADIUSS project, which promotes and funds its adoption by projects across LLNL.

Zagaris, George↗
DOE OSTI2024

SetEnvironment

SAND2025-11727O SetEnvironment software is a utility library module that uses ConfigParserEnhanced, also a library module, to read specifically formatted .ini files for setting the user's environment. It creates a consistent environment with an expected set of variables and module loads, which is important for testing. Environment variable operations include set, append, prepend, unset, remove, and others and uses the Python os.environ methods. The module operations are performed with a wrapper. Systems using the Lmod package can generate a module function, which can also perform module operations specified in the text file. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

McLendon III, William↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

TX$^2$: Transformer eXplainability and eXploration

The Transformer eXplainability and eXploration (Martindale & Stewart, 2021), or TX 2 software package, is a library designed for artificial intelligence researchers to better understand the performance of transformer models (Vaswani et al., 2017) used for sequence classification. The tool is capable of integrating with a trained transformer model and a dataset split into training and testing populations to produce an ipywidget (Project Jupyter Contributors, 2021) dashboard with a number of visualizations to understand model performance with an emphasis on explainability and interpretability. The TX 2 package is primarily intended to integrate into a workflow centered around Jupyter Notebooks (Kluyver et al., 2016), and currently assumes the use of PyTorch (Paszke et al., 2019) and Hugging Face transformers library (Wolf et al., 2020). The dashboard includes visualization and data exploration features to aid researchers, including an interactive UMAP embedding graph (McInnes et al., 2018) to understand classification clusters, a word salience map that can be updated as researchers alter textual entries in near real time, a set of tools to understand word frequency and importance based on the clusters in the UMAP embedding graph, and a set of traditional confusion matrix analysis tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Scalable Truck Charging Demand Simulation for Cost-Optimized Infrastructure Planning

This project developed a scalable, high-resolution model to simulate medium- and heavy-duty (MHD) electric truck charging demand and assess its impact on grid infrastructure. Using generative modeling, simulation, and cost optimization, the project delivered an end-to-end software pipeline and a library of 96 real-world scenarios for the Dallas–Houston megaregion. We demonstrated a modular architecture for transportation and grid modeling, implemented cost-optimized infrastructure planning methods, and quantified grid capital, operational, and environmental costs across a wide range of truck electrification scenarios. The results have been adopted by major utility stakeholders and contributed to regional planning efforts.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Introducing the Video In Situ Snowfall Sensor (VISSS)

The open-source Video In Situ Snowfall Sensor (VISSS) is introduced as a novel instrument for the characterization of particle shape and size in snowfall. The VISSS consists of two cameras with LED backlights and telecentric lenses that allow accurate sizing and combine a large observation volume with relatively high pixel resolution and a design that limits wind disturbance. VISSS data products include various particle properties such as maximum extent, cross-sectional area, perimeter, complexity, and sedimentation velocity. Initial analysis shows that the VISSS provides robust statistics based on up to 10 000 unique particle observations per minute. Comparison of the VISSS with the collocated PIP (Precipitation Imaging Package) and Parsivel instruments at Hyytiälä, Finland, shows excellent agreement with the Parsivel but reveals some differences for the PIP that are likely related to PIP data processing and limitations of the PIP with respect to observing smaller particles. The open-source nature of the VISSS hardware plans, data acquisition software, and data processing libraries invites the community to contribute to the development of the instrument, which has many potential applications in atmospheric science and beyond.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1988

Description of graphics translation software between Intergraph and Tektronix systems

The requirement for Marshall Space Flight Center's Photo Analysis to use existing 3-D Intergraph graphic files on an existing Tektronix 4129 3-D graphics workstation and the unavailability of an off-the-shelf Intergraph to Tektronix translator required the development of such a translater. Using the output of Intergraph's standard interchange format converter, the 3-D graphic information of Intergraph's files are reformatted and compressed. The 3-D image is reconstructed using Tektronix's software terminal interface graphic library (STI).

Rieckhoff, Tom↗
NASA NTRS1991

A unified teleoperated-autonomous dual-arm robotic system

A description is given of complete robot control facility built as part of a NASA telerobotics program to develop a state-of-the-art robot control environment for performing experiments in the repair and assembly of spacelike hardware to gain practical knowledge of such work and to improve the associated technology. The basic architecture of the manipulator control subsystem is presented. The multiarm Robot Control C Library (RCCL), a key software component of the system, is described, along with its implementation on a Sun-4 computer. The system's simulation capability is also described, and the teleoperation and shared control features are explained.

Hayati, Samad↗
NASA NTRS1993

Research in image management and access

Presently, the problem of over-all library system design has been compounded by the accretion of both function and structure to a basic framework of requirements. While more device power has led to increased functionality, opportunities for reducing system complexity at the user interface level have not always been pursued with equal zeal. The purpose of this book is therefore to set forth and examine these opportunities, within the general framework of human factors research in man-machine interfaces. Human factors may be viewed as a series of trade-off decisions among four polarized objectives: machine resources and user specifications; functionality and user requirements. In the past, a limiting factor was the availability of systems. However, in the last two years, over one hundred libraries supported by many different software configurations have been added to the Internet. This document includes a statistical analysis of human responses to five Internet library systems by key features, development of the ideal online catalog system, and ideal online catalog systems for libraries and information centers.

Vondran, Raymond F.↗
NASA NTRS1994

CLIPS++: Embedding CLIPS into C++

This paper describes a set of C++ extensions to the CLIPS language and their embodiment in CLIPS++. These extensions and the implementation approach of CLIPS++ provide a new level of embeddability with C and C++. These extensions are a C++ include statement and a defcontainer construct; (include (c++-header-file.h)) and (defcontainer (c++-type)). The include construct allows C++ functions to be embedded in both the LHS and RHS of CLIPS rules. The header file in an include construct is the same header file the programmer uses for his/her own C++ code, independent of CLIPS. The defcontainer construct allows the inference engine to treat C++ class instances as CLIPS deftemplate facts. Consequently existing C++ class libraries may be transparently imported into CLIPS. These C++ types may use advanced features like inheritance, virtual functions, and templates. The implementation has been tested with several class libraries, including Rogue Wave Software's Tools.h++, GNU's libg++, and USL's C++ Standard Components. The execution speed of CLIPS++ has been determined to be 5 to 700 times the execution speed of CLIPS 6.0 (10 to 20X typical).

Obermeyer, Lance↗
NASA NTRS2012

Teleoperation of Robonaut Using Finger Tracking

With the advent of new finger tracking systems, the idea of a more expressive and intuitive user interface is being explored and implemented. One practical application for this new kind of interface is that of teleoperating a robot. For humanoid robots, a finger tracking interface is required due to the level of complexity in a human-like hand, where a joystick isn't accurate. Moreover, for some tasks, using one's own hands allows the user to communicate their intentions more effectively than other input. The purpose of this project was to develop a natural user interface for someone to teleoperate a robot that is elsewhere. Specifically, this was designed to control Robonaut on the international space station to do tasks too dangerous and/or too trivial for human astronauts. This interface was developed by integrating and modifying 3Gear's software, which includes a library of gestures and the ability to track hands. The end result is an interface in which the user can manipulate objects in real time in the user interface. then, the information is relayed to a simulator, the stand in for Robonaut, at a slight delay.

robotics↗
NASA NTRS2023

A General Procedure to Formulate 3D Elements for Finite Element Applications

This paper presents a general procedure to formulate and implement 3D elements of arbitrary order in meshes with multiple element types. This procedure includes obtaining shape functions and integration quadrature and establishing an approach for checking the generated element’s compatibility with adjacent elements’ surfaces. This procedure was implemented in Matlab, using its symbolic and graphics toolbox, and complied as a GUI interface named ShapeGen3D to provide finite element users with a tool to tailor elements according to their analysis needs. ShapeGen3D also outputs files with the element formulation needed to enable users to implement the generated elements in other programming languages or through user elements in commercial finite element software. Currently, finite element (FE) users are limited to employing element formulation available in the literature, commercial software, or existing element libraries. Thus, the developed procedure implemented in ShapeGen3D offers FEM users the possibility to employ elements beyond those readily available. The procedure was tested by generating the formulation for a brick element, a brick transition element, and higher-order hexahedron and tetrahedron elements that can be used in a spectral finite element analysis. The formulation obtained for the 20-node element was in perfect agreement with the formulation available in the literature. In addition, the results showed that the interpolation condition was met for all the generated elements, which provides confidence in the implementation of the process. Researchers and educators can use this procedure to efficiently develop and illustrate three-dimensional elements.

higher-order elements↗
DOE OSTI2017

Lumenil v. 1.0

This software is a C++ library for converting between various time standards and representations, while properly taking into account leap second transitions and providing an interface for IERS earth rotation data.

Shaddix, Jeffrey↗
DOE OSTI2017

LArSoft: Toolkit for Simulation, Reconstruction and Analysis of Liquid Argon TPC Neutrino Detectors

LArSoft is a set of detector-independent software tools for the simulation, reconstruction and analysis of data from liquid argon (LAr) neutrino experiments The common features of LAr time projection chambers (TPCs) enable sharing of algorithm code across detectors of very dierent size and conguration. LArSoft is currently used in production simulation and reconstruction by the ArgoNeuT, DUNE, LArIAT, MicroBooNE, and SBND experiments. The software suite oers a wide selection of algorithms and utilities, including those for associated photo-detectors and the handling of auxiliary detectors outside the TPCs. Available algorithms cover the full range of simulation and reconstruction, from raw waveforms to high- level reconstructed objects, event topologies and classication. The common code within LArSoft is contributed by adopting experiments, which also provide detector-specic geometry descriptions, and code for the treatment of electronic signals. LArSoft is also a collaboration of experiments, Fermilab and associated software projects which cooperate in setting requirements, priorities, and schedules. In this talk, we outline the general architecture of the software and the interaction with external libraries and detector-specic code. We also describe the dynamics of LArSoft software development between the contributing experiments, the projects supporting the software infrastructure LArSoft relies on, and the core LArSoft support project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗