Progress Version 1.0
Software library for parallel rapid order N and graph-based recursive electronic structure solvers with applications to material science, chemistry, and molecular biology.
Niklasson, Anders M.↗
SEARCH · Engineering Papers
Results for “Software Library”
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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UQ Toolkit v. 3.0
The Uncertainty Quantification (UQ) Toolkit is a software library for the characterization and propagation of uncertainties in computational models. This library provides Bayesian inference tools to infer uncertain model parameters, Bayesian compressive sensing methods for discovering sparse representations of high-dimensional input-output response surfaces, methods for constructing Karhunen-Loève representations of stochastic processes, and global sensitivity analysis tools used to compute Sobol indices in order to characterize the importance of uncertain inputs or the interactions between them. The basis for many of these methods relies on representing random variables with Polynomial Chaos expansions (PCEs). This library implements several spectral basis function types (e.g. Hermite basis functions in terms of Gaussian random variables or Legendre basis functions in terms of uniform random variables) that can be used to represent random variables with PCEs. For the propagation of uncertainty, tools are provided to propagate PCEs that describe the input uncertainty through the computational model using either intrusive methods (Galerkin projection of equations onto basis functions) or non-intrusive methods (perform deterministic operation at sampled values of the random values and project the obtained results onto basis functions).
Sargsyan, Khachik↗
ForQint
ForQint is a Fortran software library to adaptively integrate multivariable functions versus well known probability distributions (e.g. normal, lognormal, etc.) using quadrature rules. Such integration is known to be more efficient and accurate especially when the function evaluation is expensive. The library also FQint enables the creation of both full and sparse anisotropic multi-dimensional quadrature rules. These latter encompass different such as Gauss-Hermite, Gauss-Legendre, etc. The functions Maher Salloum, Bert Debusschere, Kenny Chowdhary and subroutines rely on the C++ Stokhos package of Trilinos (trilinos.sandia.gov) where the appropriate classes were wrapped into Fortran.
Source record↗
Portage, Version 1.0
Portage is a software library system for physics remapping (mapping physics variables from one computational mesh to another) either within a single simulation code or between two disparate simulation codes. Portage is designed to utilize advanced-architecture compute platforms and to be easily extensible by third parties.
Herring, Angela↗
EOSlib, Version 3
Equilibrium thermodynamics underpins many of the technologies used throughout theoretical physics, yet verification of the various theoretical models in the open literature remains challenging. EOSlib provides a single, consistent, verifiable implementation of these models, in a single, easy-to-use software package. It consists of three parts: a software library implementing various published equation-of-state (EOS) models; a database of fitting parameters for various materials for these models; and a number of useful utility functions for simplifying thermodynamic calculations such as computing Hugoniot curves or Riemann problem solutions. Ready availability of this library will enable reliable code-to- code testing of equation-of-state implementations, as well as a starting point for more rigorous verification work. EOSlib also provides a single, consistent API for its analytic and tabular EOS models, which simplifies the process of comparing models for a particular application.
Woods, Nathan↗
Acrotensor
Acrotensor is a software library that is used to easily write and execute tensor operations on both CPUs and GPUs. The tensors can be stored in both main memory or GPU memory, and tensor operations are written in a natural mathematical notation for ease of use.
Fisher, Aaron↗
BASTet (Berkeley Analysis and Storage Toolkit)
BASTet is an advanced software library written in Python. BASTet serves as the analysis and storage library for the OpenMSI project. BASTet is an integrate framework for: i) storage of spectral imaging data, ii) storage of derived analysis data, iii) provenance of analyses, iv) integration and execution of analyses via complex workflows. BASTet implements the API for the HDF5 storage format used by OpenMSI. Analyses that are developed using BASTet benefit from direct integration with storage format, automatic tracking of provenance, and direct integration with command-line and workflow execution tools. BASTet also defines interfaces to enable developers to directly integrate their analysis with OpenMSI's web-based viewing infrastruture without having to know OpenMSI. BASTet also provides numerous helper classes and tools to assist with the conversion of data files, ease parallel implementation of analysis algorithms, ease interaction with web-based functions, description methods for data reduction. BASTet also includes detailed developer documentation, user tutorials, iPython notebooks, and other supporting documents.
Bowen, Benjamin↗
SharP
The pre-exascale systems are expected to have a significant amount of hierarchical and heterogeneous on-node memory, and this trend of system architecture in extreme-scale systems is expected to continue into the exascale era. along with hierarchical-heterogeneous memory, the system typically has a high-performing network ad a compute accelerator. This system architecture is not only effective for running traditional High Performance Computing (HPC) applications (Big-Compute), but also for running data-intensive HPC applications and Big-Data applications. As a consequence, there is a growing desire to have a single system serve the needs of both Big-Compute and Big-Data applications. Though the system architecture supports the convergence of the Big-Compute and Big-Data, the programming models and software layer have yet to evolve to support either hierarchical-heterogeneous memory systems or the convergence. A programming abstraction to address this problem. The programming abstraction is implemented as a software library and runs on pre-exascale and exascale systems supporting current and emerging system architecture. Using distributed data-structures as a central concept, it provides (1) a simple, usable, and portable abstraction for hierarchical-heterogeneous memory and (2) a unified programming abstraction for Big-Compute and Big-Data applications.
Venkata, Manjunath Gorentla↗
Simulations of Quantum Circuits with Approximate Noise using qsim and Cirq
We introduce multinode quantum trajectory simulations with qsim, an open source high performance simulator of quantum circuits. qsim can be used as a backend of Cirq, a Python software library for writing quantum circuits. We present a novel delayed inner product algorithm for quantum trajectories which can result in an order of magnitude speedup for low noise simulation. We also provide tools to use this framework in Google Cloud Platform, with high performance virtual machines in a single mode or multinode setting. Multinode configurations are well suited to simulate noisy quantum circuits with quantum trajectories. Finally, we introduce an approximate noise model for Google's experimental quantum computing platform and compare the results of noisy simulations with experiments for several quantum algorithms on Google's Quantum Computing Service.
Isakov, Sergei V.↗
Cooperative Adaptive Cruise Control (CACC) in Controlled and Real-World Environments: Testing and Results
The transportation industry annually travels more than 6 times as many miles as passenger vehicles. The fuel cost associated with this represents 38% of the total marginal operating cost for this industry. As a result, industry’s interest in applications of autonomy have grown. One application of this technology is Cooperative Adaptive Cruise Control (CACC) using Dedicated Short-Range Communications (DSRC). Auburn University outfitted four class 8 vehicles, two Peterbilt 579’s and two M915’s, with a basic hardware suite, and software library to enable level 1 autonomy. These algorithms were tested in controlled environments, such as the American Center for Mobility (ACM), and on public roads, such as highway 280 in Alabama, and Interstates 275/696 in Michigan. This paper reviews the results of these real-world tests and discusses the anomalies and failures that occurred during testing.
42 ENGINEERING↗
PVAnalytics: A Python Package for Automated Processing of Solar Time Series Data
Multiple publicly available software packages exist that analyze solar time series data, including RdTools and Solar Data Tools, among others. Several of these packages contain their own unique quality assurance (QA) and feature recognition algorithms. The python PVAnalytics package was developed to offer an internally consistent source for these analysis tools, making it easier for the end user to deploy these routines on his or her solar data. The PVAnalytics package currently contains routines for outlier detection, inverter clipping detection, irradiance and temperature checks, orientation checks, and data shift detection, among other functions. These functions have been aggregated from various sources including Solar Forecast Arbiter, RdTools, and the QA process developed by NREL's PV Fleets Initiative. We are continuously adding new functionality to the package, including documentation, examples and algorithms. By bundling QA functionality into a single software package, we hope to make PVAnalytics a comprehensive software library to support analysis of solar metadata and time series data.
data cleaning↗
The Data Transfer Kit: A geometric rendezvous-based tool for multiphysics data transfer
The Data Transfer Kit (DTK) is a software library designed to provide parallel data transfer services for arbitrary physics components based on the concept of geometric rendezvous. The rendezvous algorithm provides a means to geometrically correlate two geometric domains that may be arbitrarily decomposed in a parallel simulation. By repartitioning both domains such that they have the same geometric domain on each parallel process, efficient and load balanced search operations and data transfer can be performed at a desirable algorithmic time complexity with low communication overhead relative to other types of mapping algorithms. With the increased development efforts in multiphysics simulation and other multiple mesh and geometry problems, generating parallel topology maps for transferring fields and other data between geometric domains is a common operation. The algorithms used to generate parallel topology maps based on the concept of geometric rendezvous as implemented in DTK are described with an example using a conjugate heat transfer calculation and thermal coupling with a neutronics code. In addition, we provide the results of initial scaling studies performed on the Jaguar Cray XK6 system at Oak Ridge National Laboratory for a worse-case-scenario problem in terms of algorithmic complexity that shows good scaling on 0(1 x 104) cores for topology map generation and excellent scaling on 0(1 x 105) cores for the data transfer operation with meshes of O(1 x 109) elements. (authors)
97 MATHEMATICS AND COMPUTING↗
Massive hybrid parallelism for fully implicit multiphysics
As hardware advances continue to modify the supercomputing landscape, traditional scientific software development practices will become more outdated, ineffective, and inefficient. The process of rewriting/retooling existing software for new architectures is a Sisyphean task, and results in substantial hours of development time, effort, and money. Software libraries which provide an abstraction of the resources provided by such architectures are therefore essential if the computational engineering and science communities are to continue to flourish in this modern computing environment. The Multiphysics Object Oriented Simulation Environment (MOOSE) framework enables complex multiphysics analysis tools to be built rapidly by scientists, engineers, and domain specialists, while also allowing them to both take advantage of current HPC architectures, and efficiently prepare for future supercomputer designs. MOOSE employs a hybrid shared-memory and distributed-memory parallel model and provides a complete and consistent interface for creating multiphysics analysis tools. In this paper, a brief discussion of the mathematical algorithms underlying the framework and the internal object-oriented hybrid parallel design are given. Representative massively parallel results from several applications areas are presented, and a brief discussion of future areas of research for the framework are provided. (authors)
97 MATHEMATICS AND COMPUTING↗
R and DE Robotic Sensor Intern Team: Remote 3D Mapping Overview
The Department of Energy (DOE) nuclear complex includes many hazardous and challenging environments that must be inspected remotely and routinely for structural integrity evaluation and long-term planning purposes. The H-Canyon Air Exhaust (HCAEX) Tunnel biannual inspection is an example of such an environment. Presently inspections are performed by teleoperated robotic crawlers provide low resolution video feedback to the structural engineers. Advanced sensors such as Lidar and panospheric hi-res cameras have the potential to provide additional valuable data in future inspections. UT-Austin Lidar work in support of an H-Canyon deployment began with the DOE EM sponsored H-Canyon Integrated Research Project. The R and DE Robotic Sensor intern team includes two of the UT-Austin Masters students working on Lidar development to facilitate the pulling of university developed solutions to the field. The goal of this project is to develop a suite of sensors that could be used to gather advanced data in future HCAEX tunnel inspections. Of particular interest is the ability to map the tunnel walls at an accuracy that will allow for the comparison of two scans performed at different time periods to estimate the concrete erosion rate. Additionally, the development of the 3D point cloud in the GPS denied environment is the first step in being able to collect and overlay other 3D data such as radiation mapping. Project specific goals include: - Design and develop 3D mapping sensor suite. Merge Lidar point cloud with high res camera images Incorporate Inertial Measurement Unit (IMU) to assist with positioning. - Develop sensor software and user GUI Sensor data collection and integration software User GUI for reach back system. - Test solution on crawler in tunnel test bed Use crawler base similar to H-Canyon planned crawler Design and build test bed simulating tunnel conditions. To facilitate rapid sensor integration, software coding and user GUI development, the Robot Operating System (ROS) was employed as the development platform. ROS is a set of open source software libraries and tools that assist with the building of robot applications. ROS includes drivers for many sensors, state-of-the-art algorithms, and powerful developer tools. Sensors selected for the summer intern solution included assessment as to whether they possessed ROS drivers and associated sample code. Additionally, the ROS 3D Robot Visualizer (rviz) tool has been employed.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Methodological Aspects of Shielding and Activation Analyses for ITER Diagnostics Systems - Paper 125
It is expected that the diagnostics systems of the ITER tokamak will provide valuable measurement data about the first in its kind D-T fusion plasma with emission of 14 MeV neutrons. These systems must withstand the neutron and secondary photon radiation along the ITER operation. Under the neutron irradiation the ITER materials are getting radioactive and therefore an adequate shielding must be provided along all the time of ITER operation and shut-down for the reliable machine operation and for the safe personnel access to its components, such as the diagnostics ports. These are the prerequisites for the shielding and activation analysis of the ITER diagnostics systems discussed in this paper. This paper provides insight into the current tasks of neutronics support for the development of ITER diagnostics systems. The tasks themselves range from relatively straightforward ones such as Monte Carlo radiation transport calculations for shielding analyses of the diagnostics systems, to more advanced tasks of Shut-Down Dose Rate (SDDR) analyses for which the dedicated Rigorous 2-Step mesh-based (R2Smesh) and Direct 1-Step (D1S) methodologies were applied. The accuracy and precision of the ITER neutronics analysis is dependent on the methodological approaches and the implying modeling assumptions. In addition to the SDDR challenges, another distinguishing feature of fusion neutronics is a wide use of CAD-based neutronics modeling to design components of fusion devices such as ITER and DEMO. Basically, there are two possibilities of CAD geometry settings in Monte Carlo (MC) radiation transport models, either by the geometry format conversion of CAD models into the format of MC models by means of the interface programs such as McCad and MCAM or by the direct use of CAD geometry engine in MC calculations such as it was realized in the DAGMC code approach. Several conversion interfaces and the DAGMC software library have been tested on the 3D ITER model developed for the CAD-MCNP benchmark. It was concluded that the considered approaches have reached the maturity level to allow their application to real ITER design analyses.
61 RADIATION PROTECTION AND DOSIMETRY↗
UIMF Library
This software package includes a library of C# functions to create, modify and extract data from UIMF files. UIMF files are SQLite databases of mass spectrometry data acquired at Pacific Northwest National Laboratory (PNNL).
Prost, Spencer↗
TRINIDI (Time-of-Flight Resonance Imaging with Neutrons for Isotopic Density Inference)
This software is an open-source Python library that provides tools for processing hyperspectral neutron time-of-flight radiography data. This type of data allows material decomposed reconstructions to be generated with the use of material characteristic spectral responses and the algorithms provided in this code library. The software library will contain tools for pre-processing the neutron measurement data, estimating measurement system parameters, reconstructing material decomposed radiographs, and computing material decomposed computed tomography (CT). Furthermore, it will have capability to generate and process simulated neutron time-of-flight data with the goal of benchmarking and demonstrating the tools that are provided. The software will include thorough documentation and application examples.
Balke, Thilo↗
Agile Software Components and Libraries for Large-Scale Reservoir Simulations
The objective of this project was for Sandia National Laboratories (SNL) and ExxonMobil Research Company (URC) to collaborate on the development and integration of numerical algorithms and software components for the solution of partial differential equations (PDEs) that address the high fidelity simulation of reservoir flows. SNL’s role was to consult and advise URC on the best practices and use of SNL opensource software components as part of URC's work to incorporate these components into their PDE-based URC reservoir simulation code. A desired outcome was for URC to leverage SNL’s open-source software components as within their own codes, rather than to have to develop from scratch those same capabilities themselves, and for SNL to harden and mature those software components based on usage and feedback from URC.
97 MATHEMATICS AND COMPUTING↗