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At least 109 records · Page 6

Nuclear Criticality Safety Integral Experiment Covariance Determination

Integral benchmarks for criticality safety and nuclear data validation require expensive uncertainty quantification studies. Commonly, the uncertainty quantification ignores correlations between experiments that share components. Experiments such as the TEX (Thermal/Epithermal eXperiments) campaigns consist of many shared parts, such as fuel, which create a strong correlation in their uncertainties. While these correlations are known to exist, they are often not estimated due to the complexity of such calculations. This paper describes a software package that uses an intuitive method of determining the covariance for each of the experimental components, providing a correlation matrix for each family of parts across the multiple cases examined within a benchmark. The code uses the TEX-HEU campaign as a proof of concept, and we show that the correlations can be calculated with information commonly found in ICSBEP (International Criticality Safety Benchmark Evaluation Project) benchmarks. The estimated covariances are used in χ 2 trending studies to evaluate their impact on nuclear data validation. Without covariances, χ 2 per degree of freedom was calculated as 2.203 and with covariances it was 1.179. The difference shows that omitting covariance information may cause overly pessimistic bias quantifications. The covariance determination code can be easily integrated into current benchmark evaluations as well as reevaluating legacy benchmark uncertainties. Uncertainty correlation calculations should become the baseline for criticality safety integral experiment benchmarks and can now be easily calculated with the described software package.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Uncertainties in Local Intense Precipitation Flood Modeling

In the Task 1 report for the U.S. Nuclear Regulatory Commission (NRC) funded Local Intense Precipitation (LIP) Probabilistic Flood Hazard Assessment (PFHA) Pilot Study, the Pacific Northwest National Laboratory (PNNL) reviewed hydrologic and hydraulic modeling approaches for estimation of LIP flooding and their implementation in readily available simulation software packages (Prasad and Yuan 2020). NRC’s interest is in developing guidance for performing LIP PFHA at nuclear power plant (NPP) sites. This report describes the work done under Task 2 of the study that focused on describing uncertainties associated with LIP flood modeling. Two main types of uncertainties exist in LIP flood modeling: (1) aleatory uncertainties that arise from the inherent natural variability of the hydrometeorological system and (2) epistemic uncertainties that arise from the analysts’ incomplete knowledge of the hydrometeorological and site configuration. Principal sources for aleatory variability in LIP flood simulations at NPP sites include precipitation (i.e., magnitude, duration, and temporal distribution of LIP events), initial conditions (e.g., soil moisture content, stormwater drainage discharge, surface storage), boundary conditions (e.g., upstream discharge, downstream water surface elevations), and long-term temporal trends (e.g., climate change). This report describes approaches used for estimating the aleatory variability in precipitation including precipitation-frequency analysis, numerical weather prediction, and stochastic weather generation. Data sources that can be used to estimate aleatory variability in initial and boundary conditions are also described. Approaches to include effects of long-term trends like those from climate change into estimation of aleatory variability are summarized. Sources of epistemic uncertainty in LIP flood simulations at NPP sites include process representation (e.g., multiple approaches to represent runoff generation, stormwater drainage, and hydraulic routing), site configurations (e.g., site layout, flow features, status of temporary flood protection, blockage of drains), model resolution, and long-term temporal trends (e.g., known/planned site alterations, land-use changes at and in the vicinity of the site). The report describes alternative process representations (methods and models), particularly those implemented in the LIP flood simulation software packages reviewed in Task 1 report, and lists the associated model parameters. Approaches for estimating model parameters when surface and subsurface water exchanges occur are also described.

42 ENGINEERING↗

Requirements, Status, and Plans for Track Reconstruction at the sPHENIX Experiment

sPHENIX is a new experiment that is being constructed at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. The primary physics goals of sPHENIX are to measure jets, their substructure, and the upsilon resonances in p+p, p+Au and Au+Au collisions. To realize these goals, a tracking system composed of a time projection chamber and several silicon detectors will be used to identify tracks that correspond to jets and upsilon decays. However, the sPHENIX experiment will collect approximately 200 PB of data utilizing a finite-sized computing center; thus, performing track reconstruction in a timely manner is a challenge due to the large occupancy of heavy-ion collisions. The sPHENIX experiment, its track reconstruction, and the need for implementing faster track-fitting algorithms, such as that provided by the A Common Tracking Software package, into the sPHENIX software stack are discussed.

Osborn, Joe↗

A Probabilistic Approach To Selecting Build Configurations in Package Managers

In the past decade software has grown significantly in complexity and scale. Likewise the number of dependencies for most software has increased with typical software packages depending on tens to hundreds of other packages. Such large numbers of dependencies place a significant burden on package managers to correctly maintain dependency lists and constraints between them. Due to this package managers have incorporated sophisticated tooling such as SAT solvers into their dependency management mechanisms. Despite these tools package managers still rely on many human annotated constraints for dependency and version selection. These are error-prone and require a significant amount of labor to constantly update and test. In this paper we propose a methodology to make use of historical build results in selecting the version for package dependencies. Our method utilizes the flexibility of the Spack package manager’s heavily parameterized package configurations to incorporate a machine learning model trained to predict the probability of build outcomes. This work is able to build and install packages with a 13% higher success rate than the default version selection mechanism in Spack.

97 MATHEMATICS AND COMPUTING↗

AXEAP (ARGONNE X-RAY EMISSION PACKAGE)

Argonne X-ray Emission Package (AXEAP), a singular purpose software package for processing X-ray emission (XES) images collected with a 2-dimensional position sensitive pixel array detector, has been developed. AXEAP can rapidly convert XES image files into a spectral form by applying parallel computation and unsupervised machine learning to compute vast amount of image data. Special focus has been placed on designing user-friendly-interface for processing multiple edges, non-resonant and resonant x-ray emission image analysis, in order to make data processing quick and easy. AXEAP is free software and is written in MATLAB, armed with powerful libraries and toolboxes. The software runs on all common operating systems such as Linux, Window, and Mac.

SUN, CHENGJUN↗

Introducing PRIMRE’s MRE Software Knowledge Hub

This paper focuses on the role of the Marine Renewable Energy (MRE) Software Knowledge Hub on the Portal and Repository for Information on Marine Renewable Energy (PRIMRE). The MRE Software Knowledge Hub provides online services for MRE software users and developers, and seeks to develop assessments and recommendations for improving MRE software in the future. Online software discovery platforms, known as the Code Hub and the Code Catalog, are provided. The Code Hub is a collection of open-source MRE software that includes a landing page with search functionality, linked to files hosted on the MRE Code Hub GitHub organization. The Code Catalog is a searchable online platform for discovery of useful (open-source or commercial) software packages, tools, codes, and other software products. To gather information about the existing MRE software landscape, a software survey is being performed, the preliminary results of which are presented herein. Initially, the data collected in the MRE software survey will be used to populate the MRE Software knowledge hub on PRIMRE, and future work will use data from the survey to perform a gap analysis and develop a vision for future software development. Additionally, as one of PRIMRE’s roles is to support development of MRE software within project partners, a silo of knowledge relating to best practices has been gathered.

marine, energy, open source software, MHKiT, MRE C↗

Introducing PRIMRE's MRE Software Knowledge Hub (February 2021)

This paper focuses on the role of the Marine Renewable Energy (MRE) Software Knowledge Hub on the Portal and Repository for Information on Marine Renewable Energy (PRIMRE). The MRE Software Knowledge Hub provides online services for MRE software users and developers, and seeks to develop assessments and recommendations for improving MRE software in the future. Online software discovery platforms, known as the Code Hub and the Code Catalog, are provided. The Code Hub is a collection of open-source MRE software that includes a landing page with search functionality, linked to files hosted on the MRE Code Hub GitHub organization. The Code Catalog is a searchable online platform for discovery of useful (open-source or commercial) software packages, tools, codes, and other software products. To gather information about the existing MRE software landscape, a software survey is being performed, the preliminary results of which are presented herein. Initially, the data collected in the MRE software survey will be used to populate the MRE Software knowledge hub on PRIMRE, and future work will use data from the survey to perform a gap analysis and develop a vision for future software development. Additionally, as one of PRIMRE's roles is to support development of MRE software within project partners, a silo of knowledge relating to best practices has been gathered. An early draft of new guidance developed from this knowledge is presented.

gap analysis↗

Statistical Mechanics on Lattices (smol) v0.0.1

smol is a Python implementation of the Cluster Expansion Method and extensions of this methodology; which is used to fit applied lattice models from first principle calculations for subsequent use in Monte Carlo simulations for computing thermodynamic and statistical properties of atomic configuration. smol has a several notable advantages over other similar software packages. The first being its Python implementation which makes it easy to use even for users with little software and coding skills. Despite being implemented in Python, essential Monte Carlo routines are implemented in Cython such that performance is not compromised and is competitive even to similar software implemented in C/C++. Furthermore, the package has specific functionality for handling complex ionic materials (such as cathodes and electrolytes) that is not readily available in other packages. Lastly, the software has a flexible and modular design with the intention of making it fast and efficient to develop and extend the methodology.

Barroso-Luque, Luis↗

TomoPyUI : a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data ( i.e. organizing data/metadata, applying image filters etc. ) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI , a user interface for the well known tomography data processing package TomoPy . This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI , along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI , and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A transcriptome software comparison for the analyses of treatments expected to give subtle gene expression responses

Background: In this comparative study we evaluate the performance of four software tools: DNAstar-D (DESeq2), DNAstar-E (edgeR), CLC Genomics and Partek Flow for identification of differentially expressed genes (DEGs) using a transcriptome of E. coli. The RNA-seq data are from the effect of below-background radiation 5.5 nGy total dose (0.2nGy/hr) on E. coli grown shielded from natural radiation 655 m below ground in a pre-World War II steel vault. The gene expression response to three supplemented sources of radiation designed to mimic natural background, 1952 – 5720 nGy in total dose (71–208 nGy/hr), are compared to this “radiation-deprived” treatment. In addition, RNA-seq data of Caenorhabditis elegans nematode from similar radiation treatments was analyzed by three of the software packages. Results: In E. coli, the four software programs identified one of the supplementary sources of radiation (KCl) to evoke about 5 times more transcribed genes than the minus-radiation treatment (69–114 differentially expressed genes, DEGs), and so the rest of the analyses used this KCl vs “Minus” comparison. After imposing a 30-read minimum cutoff, one of the DNAStar options shared two of the three steps (mapping, normalization, and statistic) with Partek Flow (they both used median of ratios to normalize and the DESeq2 statistical package), and these two programs identified the highest number of DEGs in common with each other (53). In contrast, when the programs used different approaches in each of the three steps, between 31 and 40 DEGs were found in common. Regarding the extent of expression differences, three of the four programs gave high fold-change results (15–178 fold), but one (DNAstar’s DESeq2) resulted in more conservative fold-changes (1.5–3.5). In a parallel study comparing three qPCR commercial validation software programs, these programs also gave variable results as to which genes were significantly regulated. Similarly, the C. elegans analysis showed exaggerated fold-changes in CLC and DNAstar’s edgeR while DNAstar-D was more conservative. Conclusions: Regarding the extent of expression (fold-change), and considering the subtlety of the very low level radiation treatments, in E. coli three of the four programs gave what we consider exaggerated fold-change results (15 – 178 fold), but one (DNAstar’s DESeq2) gave more realistic fold-changes (1.5–3.5). When RT-qPCR validation comparisons to transcriptome results were carried out, they supported the more conservative DNAstar-D’s expression results. When another model organism’s (nematode) response to these radiation differences was similarly analyzed, DNAstar-D also resulted in the most conservative expression patterns. Therefore, we would propose DESeq2 (“DNAstar-D”) as an appropriate software tool for differential gene expression studies for treatments expected to give subtle transcriptome responses.

59 BASIC BIOLOGICAL SCIENCES↗

Towards Integrating Data Quality Assessments and Radiometer Uncertainty for Determining the Expanded Uncertainty of Three-Component Solar Radiation Measurements

Accurate solar irradiance data are fundamental for determining the design and performance characteristics of photovoltaic systems. The uncertainty of solar irradiance measurements depends on many factors including radiometer design, calibration, installation, maintenance, and operational environment. The key contributors to this uncertainty can be classified as the measurement uncertainty of a particular radiometer and the operational uncertainty determined for the time of measurement. Radiometer measurement uncertainty estimates (U R ) can be based on well-established methods used as part of the radiometer calibration process. Estimates of operational uncertainties (U o ) require consideration of additional site-specific factors that affect data quality. A method is needed for establishing the accuracy of solar irradiance data by integrating an existing data quality process and measurement uncertainty estimates for specific radiometers. An algorithm has been developed to integrate data quality analyses and measurement uncertainty estimates for three-component solar irradiance data: global horizontal (total hemispheric) irradiance, direct normal (beam) irradiance, and diffuse horizontal (sky) irradiance collected at one- to 60-minute intervals. The algorithm has been tested using one-minute irradiance measurements. The goal of the project is to distribute a user-friendly software package based on the new algorithm.

data integrity↗

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data Processing Package for Cyclic Integrated Reversible Bending Fatigue Testing

A data processing software package has been introduced. The package was developed using MATLAB with the aid of the Curve Fitting Toolbox. The package is made up of four modules: pre-processing, data processing for static testing, data processing for monitoring, and data processing for measurements. CIRFT data are structured with multiple levels of architecture involving group, specimen, session, and scan/block. The degree of complexity of the data structure depends on whether a test is static or cyclic.The test results are presented in figures, scatter plots, and tables. For static testing, the output in tables provides bending mechanical properties and characteristic points of moment–curvature relation: flexural rigidities in linear segments of loading and unloading stages, intersection points between characteristic segments of the curve, and equivalent stress and strain quantities. For cyclic testing, the table output lists control and fatigue life and responsive/dependent quantities including moment, curvature, flexural rigidity, flexural hysteresis, rigidity phase angle, and equivalent stresses and strains. In addition, derivatives such as half-gage length and sensor spacing correction are included. The output also provides standard deviations of the reported quantities when they are applicable or available. The data processing package can serve as a fundamental characterization tool in mechanical study of materials. The package is intended primarily for data processing for the CIRFT process and can also be used in applications for which similar testing requirements exist.

36 MATERIALS SCIENCE↗

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗

Modeling the TetraSpar Floating Offshore Wind Turbine Foundation as a Flexible Structure in OrcaFlex and OpenFAST

Floating offshore wind turbine technology has seen an increasing and continuous development in recent years. When designing the floating platforms, both experimental and numerical tools are applied, with the latter often using time-domain solvers based on hydro-load estimation from a Morison approach or a boundary element method. Commercial software packages such as OrcaFlex, or open-source software such as OpenFAST, are often used where the floater is modeled as a rigid six degree-of-freedom body with loads applied at the center of gravity. However, for final structural design, it is necessary to have information on the distribution of loads over the entire body and to know local internal loads in each component. This paper uses the TetraSpar floating offshore wind turbine design as a case study to examine new modeling approaches in OrcaFlex and OpenFAST that provide this information. The study proves the possibility of applying the approach and the extraction of internal loads, while also presenting an initial code-to-code verification between OrcaFlex and OpenFAST. As can be expected, comparing the flexible model to a rigid-body model proves how motion and loads are affected by the flexibility of the structure. OrcaFlex and OpenFAST generally agree, but there are some differences in results due to different modeling approaches. Since no experimental data are available in the study, this paper only forms a baseline for future studies but still proves and describes the possibilities of the approach and codes.

17 WIND ENERGY↗

Berkeley Quantum Synthesis Toolkit (BQSKit) v1

The Berkeley Quantum Synthesis Toolkit (BQSKit) is an optimizing quantum compiler and research vehicle that combines ideas from several projects at LBNL into one easily accessible and quickly extensible software package. The ideas in the QFAST, QSearch, LEAP, and QFactor software tools (all licensed through ipo.lbl.gov) all build upon one another. By combining these into one package, we create symbiotic interactions between the tools. This means better results, better throughput, less to maintain, and greater surface area to the public. Additionally, the BQSKit tool will create a research platform for future work here at LBNL.

Younis, Ed↗

Smart connected worker edge platform for smart manufacturing: Part 1—Architecture and platform design

Abstract The challenge of sustainably producing goods and services for healthy living on a healthy planet requires simultaneous consideration of economic, societal, and environmental dimensions in manufacturing. Enabling technology for data driven manufacturing paradigms like Smart Manufacturing (a.k.a. Industry 4.0) serve as the technological backbone from which sustainable approaches to manufacturing can be implemented. Unfortunately, these technologies are typically associated with broader and deeper factory automation that is often too expensive and complex for the small and medium sized manufacturers (SMMs) that comprise the majority of manufacturing business in the USA and for whom their most valuable asset are the people whose jobs automation while replace. This paper describes an edge intelligent platform to integrate internet‐of‐things technologies with computing hardware, software, computational workflows for machine learning, and data ingestion, enabling SMMs to transition into smart manufacturing paradigms by leveraging the intelligence of their people. The platform leverages consumer grade electronics and sensors (affordable and portable), customized software with open source software packages (accessible), and existing communication network infrastructures (scalable). The software systems are implemented via Kubernetes orchestration of Docker containerization to ensure scalability and programmability. The platform is adaptive via computational workflow engines that produce information from data by processing with low‐cost edge computing devices while efficiently accessing resources of cloud servers as needed. The proposed edge platform connects workers to technological resources that provide computational intelligence (i.e., silicon‐based sensing and computation for data collection and contextualization) to enable decision making at the edge of advanced manufacturing.

Kim, Yoon G.↗