Search NASA⌕ Search

SEARCH · Search NASA

Results for “software testing”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 379 records · Page 21

PERCEPTIVE: an R shiny $\underline{p}$ipelin$\underline{e}$ for the p$\underline{r}$edi$\underline{c}$tion of $\underline{ep}$igenetic modula$\underline{t}$ors $\underline{i}$n no$\underline{v}$el sp$\underline{e}$cies

Epigenetic processes are central to regulating gene expression, genome stability, and metabolic function across the tree of life; yet, their roles remain underexplored in microalgae, especially as new species continue to be identified and characterized. This is likely due to the cumbersome nature and species-dependent attributes of epigenetic wet-lab methodologies, which preclude the rapid identification of epigenetic modifications and modulators. However, there is high conservation of epigenetic processes from budding yeast to humans; in many cases, one may infer how behavior and function are epigenetically regulated in novel species by identifying epigenetic modulators, or the proteins responsible for conferring epigenetic modifications. Here, to this end, we have developed a graphical software package, titled PERCEPTIVE (pipeline for the prediction of epigenetic modulators in novel species). This platform solely uses the genomic sequence of an algal species, and preexisting information from other model organisms, to predict the epigenetic modulators and associated modifications in algae. Predictions are presented to the user in a graphical interface, which provides literature-based interpretation of results, enabling users to quickly understand potential epigenetic processes in their algal species of interest and plan follow-up experiments. To test PERCEPTIVE, we predicted epigenetic modulators in several feedstock candidate algae species. To validate these predictions, wet-lab studies were performed, including mass spectrometry; these results underscore the high accuracy of PERCEPTIVE predictions. Overall, PERCEPTIVE represents a powerful in silico tool for the research and manipulation of algal species, which does not require a priori knowledge of epigenetics and is accessible to a broad set of investigators.

59 BASIC BIOLOGICAL SCIENCES↗

Machine learning framework for predicting uranium enrichments from M400 CZT gamma spectra

A machine learning framework was developed for predicting uranium enrichments from M400 CZT gamma spectra. This framework leverages the availability of a large amount of measured M400 gamma spectra and uses a recently updated version of Gamma Detector Response and Analysis Software (GADRAS) for gamma spectrum analysis and generation. It also leverages the existing machine learning modules in Python for gamma spectrum data processing, curation, model training, benchmarking, and optimization of the deep machine learning models. The framework is used to develop a deep learning model to analyze gamma spectra from a set of U 3 O 8 samples with enrichments ranging from 0.31 to 93.17% and UF 6 cylinders with enrichments ranging from 0.2 to 4.95%, and the model performance is tested using a set of measured spectra and the respective declared enrichment values. Results show that the model can correctly classify 99.35% of the U 3 O 8 sample enrichments, and can predict the samples’ enrichments within an average absolute error of 0.099% (in percentage points of enrichment). For the UF 6 cylinders, the average absolute error was approximately 0.03%, with an accuracy of 98% in classifying discrete enrichment values of UF 6 samples. Finally, the results also show that the model has performed significantly better in terms of predicting enrichments in UF 6 cylinders based on measured gamma spectra than the GEM code, with a standard deviation (of the relative errors) of 2.23% (compared with the 11.51% value for the GEM code) based on results from a set of test data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Project Title: Demonstration High Temperature Superconducting NonPlanar Stellarator Magnet with Advanced Manufactured Assemblies

This is the final report for the project “Demonstration High Temperature Superconducting Non- Planar Stellarator Magnet with Advanced Manufactured Assemblies”, funded by DOE, and performed by Type One Energy from September, 2020, to March 2024 involving the Fusion Technology Institute at the University of Wisconsin–Madison, the Plasma Science and Fusion Center (PSFC) at the Massachusetts Institute of Technology (MIT) and Commonwealth Fusion Systems (CFS) to design and fabricate the first non-planar HTS (REBCO) coil for a high-field stellarator based on the SPARC tokamak’s VIPER cable concept. Stellarators at high fields make high-temperature superconducting magnets necessary for a compact fusion device. But the asymmetric and non-planar nature of its components, especially the magnets make it difficult for scalable producibility. To address these challenges, two promising technologies have emerged: advanced manufacturing (AM) for the supporting plates for forming the magnets, and high-temperature superconducting (HTS) cables inside the plates. AM has advanced enough to produce stellarator components with the necessary geometric complexity, size, and the precision, leading to potentially significant reductions in production time, cost, and waste. The cost of HTS tape has decreased dramatically, and progress in HTS planar magnet development has reached a point where it can be proposed for application to complex 3D non-planar magnets. The main objective of this project is to develop, demonstrate and pre-commercialize a novel, non-planar HTS coil shape that remains superconducting to achieve production scalable reductions in time and cost and performance. The proposed technology is based on the novel concept of a precision sub-scale HTS nonplanar coil assembly. This project focuses on the design, fabrication, material optimization of cable design, and validation and demonstration of the high current carrying capability of superconducting magnets and their support in a complex 3D shape needed for application to stellarator magnetic plasma confinement. The specific objectives of this research program include: (1) The successful application of metal AM to build a precision sub-scale HTS nonplanar coil, (2) An HTS cable and cross-section design that can conform to the required nonplanar coil shape (bend radii as tight as 10-cm) and remains superconducting at an engineering current density of 1.35 kA/cm 2 at 77 K and 1 tesla at the conductor (5 kA in the cable). To achieve the above challenging goals, we have formed a multidisciplinary research team consisting of members from Type One Energy and UW-Madison, MIT PSFC and CFS with complementary skills and strong facilities. The team worked collaboratively on fundamental and applied research on the following three major technical areas: (1) Design, fabrication, and optimization of non-planar HTS Cable The ultimate goal of the project is to determine if commercial REBCO tapes and additive manufacturing can be used to fabricate high field (≥ 10T) non-planar coils with tight bending radii (≃ 100mm) and with a degradation of the critical current (Ic) smaller than 20% with respect to the expected performance. We started with shorter length cable to evaluate the scalability of the production process and eventually reached multiple turns for higher magnetic fields. Our findings suggest that a stellarator coil system of a relevant size, characterized by its asymmetric and non-planar components, can be fabricated using a formed cable in plate method. This system can be simulated using a large-scale modeling approach. The use of hybrid modeling 3 techniques will be pivotal in reducing the complexity of the model and in assessing expected performance in designs. (2) Modeling and simulation of the non-planar HTS Cable Multiphysics simulations are performed using the commercial software and are carried out in self-field conditions, involving 2D and 3D models and twisted around one slot of twist-pitched VIPER cable. Multiphysics simulations are mainly focused on the coil for the critical current evaluation, the magnetic field map, self-Lorentz forces and mechanical, and magnetothermal behavior and the quench dynamics. The detailed model and prediction of the superconducting performance of a stellarator-relevant demonstration cable from numerical simulations supports the results from the actual testing backing the results. A detailed description and results are provided in the later sections. (3) Design, fabrication, and optimization of support for the non-planar HTS Cable The team developed an additive manufactured (AM) coil positioning plate that formed into the required non-planar geometry (with bend radii as tight as 10-cm) and to acceptable tolerances required for a stellarator magnet: (+0.25-mm from ideal on dimensions of coil positioning plates and up to +1-mm from ideal for position of wound coil). The plate materials is also included in this selection process from fabrication and 3D printing perspective and commensurate with eventual application to a fusion reactor. From the cost effectiveness point of view, the HTS coil and plate has the potential to cost less than that made in conventional methods with less waste (<75% waste) reducing time (<50%) and cost (<50%), especially as the AM field matures. The application of advanced manufacturing in the construction of the support plates will also lead to cost reduction, as the cables can be easily replaced, thereby making the assembly modular. With such high primary cost and time savings, high current densities and magnetic field, the funded R&D work has validated the designs, proven the feasibility, and characterized the performance of the HTS coil and plate assembly, paving the way for a relevant-size stellarator coil system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

RE-INTEGRATE EMT Simulation Software: Graph Convolutional Network for Sparse Matrix Pattern Detection

The increasing complexity of power networks, driven by proliferation of inverters, presents analytical challenges that simplified models often fail to capture, necessitating Electromagnetic Transient (EMT) simulations. EMT models are represented as discretized differential-algebraic equations (DAEs), forming a linear system Ax = b that is computationally intensive to solve. Due to inherent sparsity of adjacency matrix A, distinct patterns emerge that, when accurately identified, enable efficient solver selection to minimize computation time. However, identifying ideal pattern is complicated by numerous reordering algorithms and limited structural insights. To address this, we introduce a Graph Convolutional Network (GCN) model for classifying sparse matrix patterns common in power system analysis. The model, achieving 96% test accuracy, is validated using PV plant models of 125 MW capacities connected to New England 39-bus transmission system (TS), and further scaled to a 4,992-bus network with 384 PV plants, yielding 191, 616 × 191, 616 sized A matrix. For all cases, the GCN model accurately identifies the matrix’s intrinsic sparse pattern, demonstrating its potential to enhance solver performance in EMT analysis.

Hossain, Md Rifat [Florida International Universit↗

Code Coverage Status of the ARC code GAMSRC

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. GAMSOR serves as procedure to obtain the neutron and gamma power distribution information in the ARC code system. GAMSOR is a specially modified version of DIF3D (dif3d.x becomes dif3d_gamsor.x). After some work, it was determined that carrying out software on GAMSOR was impractical and would not fit well with commercial grade dedication. GAMSRC was written in the last decade to replace GAMSOR such that the user can rely soley upon the verified DIF3D (dif3d.x) code and GAMSRC to obtain the neutron and gamma power distribution information. GAMSRC is also fully verified and ready for commercial grade dedication. In the coming years, GAMSOR will be deprecated and GAMSRC will fully take over in the ARC code system. This document identifies the set of test problems used to assess the code coverage for GAMSRC. The goal is to document what parts of the existing GAMSRC code are touched by the set of test problems and which are not. The code coverage analysis of GAMSRC was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of GAMSRC. The code coverage tables are given for each submodule of GAMSRC. Because GAMSRC links to modules in DIF3D, some details on coverage changes to the DIF3D lined files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by GAMSRC today.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

National Solar Thermal Test Facility: Operations & Maintenance Report

The NSTTF O&M Project continues the operation and maintenance activities of the existing critical capabilities and infrastructure at the NSTTF. This project is to support and assure the success of Solar Heat for Industrial Process in the United States and the larger global community by ensuring the NSTTF is a safe and operational facility. The primary goal of this project will be to maintain the solar tower and heliostat field while also allowing NSTTF staff to improve processes for operations and maintenance. This includes expanding our preventative maintenance program, inventory systems, and our data sharing capabilities. Additionally, this will support an outreach program with regular seminars, sharing of data, and the release of open-source software to support heliostat metrology

14 SOLAR ENERGY↗

NUM-DAT File Format Specification: Used in M-9 Gun Experiment Data Archiving

The M-9 Shock and Detonation Physics group executes experiments on gun and explosive platforms with large numbers of oscilloscopes used for data acquisition. The data acquisition from these oscilloscopes was automated many years ago using a custom piece of software called RunDig . The default save format from this software is a custom structure referred to as "NUM-DAT" format. This file format includes a text ".DAT" file which is a header file used to interpret the binary ".NUM" file which contains the oscilloscope data. The data save format was originally developed by John Vorthman and has been in use by M-9 personnel for over 20 years. This data format has been used for archiving data from experiments performed by M-9 personnel at TA-40, TA-39, and the TA-55 Impact Test Facility. Numerous custom analysis and visualization programs have also been developed, and continue to be used, that utilize this data format. This document describes the NUM-DAT format and provides code examples for reading the format and converting it to other formats.

47 OTHER INSTRUMENTATION↗

BoBa

BoBa is a C++ software library for working with large matrices, tensors, and tensor decompositions. The library provides tools for dense matrix and tensor operations, tensor decompositions, and tensor decomposition methods that support modern CPU and GPU architectures. It includes portable abstractions for linear algebra, tensor algebra, and multidimensional computation. BoBa is intended for scientific computing applications that involve large multidimensional data sets or high dimensional mathematical models. Its capabilities support tasks such as data compression, linear algebra, efficient numerical computation, and the development of scalable algorithms for heterogeneous hardware. Tutorials, tests, and example applications are included to help users learn and apply the library.

Yao, Jin [Lawrence Livermore National Laboratory (↗

Numerical investigation of the AP1000 response following loss-of-coolant accident using PCTRAN and CFD to support R&D of SMRs

Small Modular Reactors (SMRs) present a promising solution for the future of sustainable energy, offering advantages such as reduced waste generation, advanced passive safety features, and potential cost efficiencies. Ongoing research focuses on the design and development of SMRs, addressing challenges through numerical simulations and experimental test data. Given that many next-generation reactors are first-of-a-kind (FOK), current operational reactors serve as valuable benchmarks for understanding various thermal-hydraulic phenomena during postulated design basis accidents (DBAs), including loss-of-coolant accidents (LOCA), main steam line breaks (MSLB), and steam generator tube ruptures (SGTR). This study employs the AP1000 model Personal Computer Transient Analyzer (PCTRAN) to simulate reactor responses to small-break LOCA scenarios, specifically analyzing break sizes of 2 and 10 inches. Additionally, ANSYS FLUENT software is utilized to assess containment responses to large-break LOCAs, focusing on the quantification of decay heat removal via natural convection. Verification of the PCTRAN results is achieved using Westinghouse data, with CFD results corroborating the findings. The outcomes demonstrate strong agreement with Westinghouse data, confirming the accuracy of the simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Large Language Model for Validation, Optical Calibration, and Learning (VOCAL) Distributed Temperature Sensing Interface

Distributed temperature sensing (DTS) using fiber optic sensors (FOS) offers a promising method for temperature measurements in advanced reactors, such as sodium fast reactors and molten salt cooled reactors. To support the calibration and validation of DTS measurements, Argonne National Laboratory developed the Validation, Optical Calibration, and Learning (VOCAL) software package. This report describes the integration of a local large language model (LLM) with a retrieval-augmented generation (RAG) system into the VOCAL interface to serve as an interactive user assistant. The LLM framework enhances the VOCAL platform’s accessibility to users by explaining interface components, clarifying inputs and outputs, and answering user queries dynamically in real-time. The accuracy of the LLM assistant performance was evaluated with 20 queries regarding the interface and its parameters using experimental data from the Thermal Hydraulic Experimental Test Article (THETA) facility. Results demonstrate that the LLM achieved a 95% accuracy rate, with a BERTScore of 0.8816 and SBERT value of 0.7417. Furthermore, validation of the RAG system within the LLM framework showed optimal accuracy with k-values between 1 and 2 using the k-refinement convergence test. The prompt perturbation analysis demonstrated good initial consistency for the RAG system, exhibiting the highest accuracy under punctuation variations and the greatest sensitivity under query reordering. Notably, the model’s errors were limited to data retrieval failures rather than factual hallucinations, reinforcing its baseline reliability. The integration of LLM provides a highly accurate, userfriendly enhancement to the VOCAL platform without disrupting its core computational capabilities for FOS calibration and validation.

Hong, Evan↗

Periodicity significance testing with null-signal templates: reassessment of PTF’s SMBH binary candidates

Periodograms are widely employed for identifying periodicity in time series data, yet they often struggle to accurately quantify the statistical significance of detected periodic signals when the data complexity precludes reliable simulations. We develop a data-driven approach to address this challenge by introducing a null-signal template (NST). The NST is created by carefully randomizing the period of each cycle in the periodogram template, rendering it non-periodic. It has the same frequentist properties as a periodic signal template, and we show with simulations that the distribution of false positives is the same as with the original periodic template, regardless of the underlying data. Thus, performing a periodicity search with the NST acts as an effective simulation of the null (no-signal) hypothesis, without having to simulate the noise properties of the data. We apply the NST method to the supermassive black hole binaries (SMBHB) search in the Palomar Transient Factory (PTF), where Charisi et al. had previously proposed 33 high signal-to-noise candidates utilizing simulations to quantify their significance. Our approach reveals that these simulations do not capture the complexity of the real data. There are no statistically significant periodic signal detections above the non-periodic background. To improve the search sensitivity, we introduce a Gaussian quadrature based algorithm for the Bayes Factor with correlated noise as a test statistic. We show with simulations that this improves sensitivity to true signals by more than an order of magnitude. However, the Bayes Factor approach also results in no statistically significant detections in the PTF data.

79 ASTRONOMY AND ASTROPHYSICS↗

Data from: Lowland Tropical Forests Remain a Methane Sink Under Warming and Long-Term Hurricane Disturbance Recovery

The repository folder contains spreadsheets and script for soil greenhouse gas (GHG) fluxes, soil moisture, soil temperature, air temperature, and precipitation measurements collected from the Tropical Responses to Altered Climate Experiment (TRACE) at the Sabana Research Field Station, El Yunque National Forest (USDA Forest Service; 18°19′28.74″ N, 65°43′50.09″ W) — an open-air field warming experiment located in a lowland tropical forest in Puerto Rico within the Luquillo Experimental Forest (LEF) — six to seven years after Hurricanes Irma and Maria (2017). All spreadsheets for soil and air microclimate data, as well as soil greenhouse gas data, are included as csv files. Air temperature data are also included as Excel spreadsheets (.xlsx). The script is built in R Studio, which is the only software required to run data analysis. This dataset is associated with the manuscript “Larocca Conte G ; Zuvela L ; Cruz-Pérez R ; Barreto-Vélez T ; Becerra-Santillan N ; Campbell S ; Chu H ; Dam T ; Grullón-Penkova I ; Kleit M ; Ortiz-Iglesias D ; Rubio-Lebrón L ; Cavaleri M ; Reed S ; Sihi D ; Wood T ; O'Connell C., 2026. Lowland Tropical Forests Remain a Methane Sink Under Warming and Long-Term Hurricane Disturbance Recovery. Agricultural and Forest Meteorology. In review". The dataset was used to test the effect of warming on soil CH4 dynamics following long-term legacy effects of hurricane disturbance. The dataset includes: - An overall README file in word and pdf format describing methodology and spreadsheets’ structure. - Continuous measurements of soil temperature and moisture from January 2023 to July 2024 measured with Campbell CS655 probes (“TRACE_soil_temperature_and_moisture_2023_cleaned(in).csv” and “TRACE_soil_temperature_and_moisture_2024_cleaned. csv”). - Air temperature data measured with a HOBO MX23O1A data logger (“Hobo air temperature 2023 Sep 2024” and “Hobo air temperature 2023 Sep 2024” – “CSV FILES folders”). - Precipitation data from a nearby weather tower downloaded from González et al. (2025; “sabana_2020-2025.csv”). - Soil CH4 and CO2 effluxes measured intermittently in two summer campaigns (June – August 2023 and June – July 2024) with a LI-COR 8200-01S Portable Smart Chamber coupled with a LI-COR LI-7810 CH4/ CO2/H2O Trace Gas Analyzer (“23_24COMBO2.0.csv”). - R markdown script for data analysis (“Trace new_PLOTS.Rmd”).

54 ENVIRONMENTAL SCIENCES↗

Numerical Treatment of Shock-induced Nuclear Burning in Double Detonation Type Ia Supernovae

We present a benchmark problem to assess the treatment of shock-induced nuclear burning in the context of double detonation Type Ia supernovae. In a stratified white dwarf model, we implement a shock-detection criterion that suppresses burning in zones characterized by compression and significant pressure gradients, controlled by a tunable parameter, f shock . One-dimensional simulations, using the open-source Castro suite, were conducted across three treatments—burning fully enabled, and burning suppressed with f shock = 2/3 and f shock = 1—across three spatial resolutions (5.0, 2.5, and 0.3125 km). At the finest resolution, the burning-enabled and f shock = 1 models converge, while the f shock = 2/3 front continues to show slight offset behavior. Since most simulations are carried out at much lower resolutions, our tests support the idea that burning in shocks should always be disabled in practice. We also observe that the behavior of lower-resolution simulations remains extremely sensitive to the choice of f shock .

GPU computing↗

TEAMER - Field Demonstration of MarineSitu’s Marine Energy Monitoring Tools - CRADA 664 (Abstract)

In order to effectively monitor for marine life around marine energy devices and thus minimize the risk of collision, multiple sensors working in coordination and augmented with around-the-clock automated monitoring algorithms need to be installed in challenging high-energy tidal and wave environments. Such systems are often too expensive for widespread adoption, or lack sufficient sensors or smarts to enable around-the-clock, real-time monitoring without human involvement. MarineSitu has been working to tackle this problem by developing a low-cost, combined sonar and stereo camera sensor array with connected real-time AI-based algorithms for automatically detecting marine life in these marine energy suitable environments. In this TEAMER project with Pacific Northwest National Lab (PNNL), MarineSitu will be testing this novel sensor system for the first time in the high-energy tidal channel environment at PNNL’s Marine and Coastal Research Lab. Throughout this deployment, MarineSitu will be monitoring their system and running analytics on the sensor’s data in real-time. Meanwhile, PNNL Data Scientists and Ocean Engineers, will be evaluating the system’s effectiveness and ease of use both as a tool for plug-and-play environmental monitoring and novel environmental monitoring research. In doing so, the team will improve MarineSitu’s system and software, produce insightful data products, and develop novel visualizations and AI algorithms for combining and analyzing the data produced by systems like MarineSitu’s.

16 TIDAL AND WAVE POWER↗

TEAMER – Field Demonstration of MarineSitu’s Marine Energy Monitoring (Abstract)

In order to effectively monitor for marine life around marine energy devices and thus minimize the risk of collision, multiple sensors working in coordination and augmented with around-the-clock automated monitoring algorithms need to be installed in challenging high-energy tidal and wave environments. Such systems are often too expensive for widespread adoption, or lack sufficient sensors or smarts to enable around-the-clock, real-time monitoring without human involvement. MarineSitu has been working to tackle this problem by developing a low-cost, combined sonar and stereo camera sensor array with connected real-time AI-based algorithms for automatically detecting marine life in these marine energy suitable environments. In this TEAMER project with Pacific Northwest National Lab (PNNL), MarineSitu will be testing this novel sensor system for the first time in the high-energy tidal channel environment at PNNL’s Marine and Coastal Research Lab. Throughout this deployment, MarineSitu will be monitoring their system and running analytics on the sensor’s data in real-time. Meanwhile, PNNL Data Scientists and Ocean Engineers, will be evaluating the system’s effectiveness and ease of use both as a tool for plug-and-play environmental monitoring and novel environmental monitoring research. In doing so, the team will improve MarineSitu’s system and software, produce insightful data products, and develop novel visualizations and AI algorithms for combining and analyzing the data produced by systems like MarineSitu’s.

16 TIDAL AND WAVE POWER↗

Field and Model Data Associated with the Manuscript “Drivers of Streamflow Intermittency in Humid Regions: 2. Evaluating Controls on Flow Persistence in an Urbanized Catchment”

This package contains field data, modeling files, and scripts supporting the investigation of the drivers of streamflow intermittency in an urbanized catchment. It includes the field data collected from electrical resistivity tomography (ERT) surveys, distributed temperature sensing (DTS), continuous self-potential (SP) monitoring, groundwater and stilling well. In addition, it contains the data and results of the coupled water- and electrical-flow model developed using the COMSOL Multiphysics and Advanced Terrestrial Simulator (ATS), as well as software files and Jupyter notebooks used to process the data and generate figures in the manuscript submitted for peer review. The data archive is organized in the following directories: 1) Climate Includes hourly precipitation and daily evapotranspiration time series (2024 – 2025) provided as CSV files, alongside a text file detailing dataset units. 2) Coupled_model Field_Application subfolder contains the ATS XML input scripts, data files, output data for the SP site. It also contains the Jupyter notebook (Plot_final_calib.ipynb) to visualize the results of the modeled SP, stream-groundwater exchange and moisture content. The flow model simulation is executed using the ATS XML scripts and the included Python script (generate_data_set.py) to convert ATS output to COMSOL-ready input. COMSOL Multiphysics template (.m can only be used with COMSOL with MATLAB) is executed using the ATS output data to simulate the potential field. 3) Discharge Includes the electrical conductivity (EC) time series (provided as CSV files) from salt slug injections. It also includes the Jupyter notebook (Discharge_process.ipynyb) used to estimate discharge. All discharge measurements collated into rating_curve_processed.csv 4) DTS Contains collated DTS data including raw Stokes and anti-Stokes measurement (provided as .h5 file). It also includes DTS processing.ipynb, a Jupyter notebook for calibrating the DTS data using dts_calibration Python package. cooler_calibration.csv is the DTS calibration CSV used in the calibration sequence. 5) ERT Contains raw resistivity data (provided as CSV files), spatial location of each of the electrodes (provided as CSV files), and files used for the resistivity inversion. 6) Slug_test Includes the slug test data at all the groundwater wells provided as CSV files, as well as the Jupyter notebook (Slug_test.ipynb) for calculating hydraulic conductivity. 7) SP Contains the SP data collected in field at the SP sites (provided as CSV files). 8) Well_data Contains two subfolders: 1) Raw, which provides unprocessed pressure, electrical conductivity and temperature timeseries downloaded from the loggers in all the groundwater and stilling wells, and 2) Processed, which contains sorted, QA/QC timeseries data for each well. The data archive also contains data_process.ipynb, a Jupyter notebook used for field data analysis and generating figures (plotting well, SP, climate, and discharge data, as well as calculating head gradient at sites with nested groundwater wells). Note: Code files (.ipynb, .py, .xml) can be opened in any standard code editor, .exo file can be viewed using Paraview, .h5 files can be opened using HDFView software and h5py Python package, and .resipy file can be opened with the open-source ResIPy software.

ATS↗

Classical combinatorial optimization scaling for random Ising models on 2D heavy-hex graphs

Motivated by near term quantum computing hardware limitations, combinatorial optimization problems that can be addressed by current quantum algorithms and noisy hardware with little or no overhead are used to probe capabilities of quantum algorithms such as the quantum approximate optimization algorithm. In this study, a specific class of near term quantum computing hardware defined combinatorial optimization problems, Ising models on heavy-hex graphs both with and without geometrically local cubic terms, are examined for their classical computational hardness via empirical computation time scaling quantification. Specifically the time-to-solution (TTS) metric using the classical heuristic simulated annealing is measured for finding optimal variable assignments (ground states), as well as the time required for the optimization software Gurobi to find an optimal variable assignment. Because of the sparsity of these Ising models, the classical algorithms are able to find optimal solutions efficiently even for large instances (i.e. 100 000 spin variables). The Ising models both with and without geometrically local cubic terms exhibit average-case linear-time or weakly quadratic scaling when solved exactly using Gurobi, and the Ising models with no cubic terms show evidence of exponential-time TTS scaling when sampled using simulated annealing. These findings point to the necessity of developing and testing more complex, namely more densely connected, optimization problems in order for quantum computing to ever have a practical advantage over classical computing. Our results are another illustration that different classical algorithms can indeed have exponentially different running times, thus making the identification of the best practical classical technique important in any quantum computing vs. classical computing comparison.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗