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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 37 records · Page 2

Demonstration of Optimal Benchmark Selection Website and Validation of the q c Coverage Metric Using HEU-SOL-THERM-013-003 Experiment

In the work documented in this interim report, the experiment selection toolkit web site was demonstrated and q C coverage metric methodology was validated for IEU-MET-FAST-002-001, MIX-COMP-THERM 004-004, and HEU-SOL-THERM-013-003 experiments. 𝑞 𝐶 is an information-theoretic measure based on mutual information that quantifies the ability of candidate benchmark experiments to reduce the bias and uncertainty of a target criticality safety application. The metric and an accompanying open-source Python toolkit with a web-based interface were tested against a benchmark set of 425 experiments drawn from the International Criticality Safety Benchmark Evaluation Project Handbook. The interface is hosted at https://edim.covdef.com. It accepts sensitivity data files produced by the TSUNAMI-IP module of the SCALE code system and supports both (i) deterministic analysis using the ENDF/B-VII.0 covariance library and (ii) stochastic analysis based on user-supplied keff samples. Demonstrations on representative applications across a range of material composition, spectrum, and form show that q C -guided benchmark selection achieves greater uncertainty reduction with fewer experiments and yields more stable posterior bias and uncertainty estimates than traditional similarity coefficient ( c k )–based selection, while also capturing valuable low-ck experiments that one-to-one metrics overlook.

Abdel-khalik, Hany S. [Indiana Univ.-Purdue Univ. ↗

PyOED: An Extensible Suite for Data Assimilation and Model-Constrained Optimal Design of Experiments

This article describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, the current version of PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to “enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.” This article provides a brief description of the PyOED layout and philosophy and provides a set of exemplary test cases and tutorials to demonstrate the potential of the package.

97 MATHEMATICS AND COMPUTING↗

PYOED: AN ETENSIBLE SUITE FOR DATA ASSIMILATION AND MODEL-CONSTRAINED OPTIMAL DESIGN OF EXPERIMENTS

SF-23-005 PyOED is a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to ``enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.'' PyOED will be continuously expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators.

ATTIA, AHMEDMOHAMED↗

Novel Proposals for FAIR, Automated, Recommendable, and Robust Workflows

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2022 lightning talks, which cover five broad topics: data integrity of scientific workflows; a machine learning-based recommendation system; a Python toolkit for running dynamic ensembles of simulations; a cross-platform, high-performance computing utility for processing shell commands; and a meta(data) framework for reproducing hybrid workflows.

Abhinit, Ishan↗

SetGo: Metadata Readiness for Scientific AI Datasets

Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse. The Readiness Engine for Data Integration (REDI) addresses computational readiness, but no corresponding tool evaluates whether a dataset’s metadata are sufficiently complete, governed, and standards-compliant for publication and agent-based consumption. Existing FAIR assessors operate only on published repository records, and no single system covers FAIR compliance, licensing, provenance, governance, reproducibility, and catalog readiness together. We present SetGo, an open-source Python toolkit that assesses and repairs metadata readiness across these six dimensions before a dataset is published or archived. Applied to four scientific corpora, SetGo surfaces deficiencies that general-purpose tools do not detect: ERA5 climate metadata scores 4% on ACDD 1.3 compliance; materials datasets fail OPTIMADE species-definition requirements; and PDB-derived proteomics data carries licensing terms incompatible with standard SPDX identifiers. Guided enrichment raises overall FAIR scores from 52–57% to 81–91%, and a single setgo publish command pushes to Hugging Face Hub, CKAN, or OpenMetadata with ML Commons Croissant 1.0 metadata sidecars. To support interactive and automated workflows, SetGo integrates with coding agents powered by large language models (LLMs) through a /setgo skill that enables natural-language execution of the full assess–enrich–publish loop, with user involvement limited to supplying missing metadata values.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

EXSCLAIM!

Due to recent improvements in image resolution and acquisition speed, materials microscopy is experiencing an explosion of published imaging data. The standard publication format, while sufficient for traditional data ingestion scenarios where a select number of images can be critically examined and curated manually, is not conducive tolarge-scale data aggregation or analysis, hindering data sharing and reuse. Most images in publications are presented as components of a larger figure with their explicit context buried in the main body or caption text, so even if aggregated, collections of images with weak or no digitized contextual labels have limited value. To solve the problem of curating labeled microscopy data from literature, we introduce the EXSCLAIM! Python toolkit for the automatic EXtraction, Separation, and Caption-based natural Language Annotation of IMages from scientific literature. The software is implemented through a three part pipeline: the JournalScraper, which searches the web and downloads figures and captions based on a user provided query, the CaptionDistributor, which separates caption text based on the subfigure each portion of the caption refers to, and the FigueSeparator, which separates figures into component subfigures and extracts other visual information. Also included is a Django user interface for exploring the resulting dataset.

CHAN, MARIA↗

LAVA

We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMMPS/VASP simulations. An overview of the program structure is provided. The current version contains modules to calculate elastic and mechanical properties such as lattice constant, cohesive energy, cold curve, elastic constants, bulk and shear modulus, volume conserving/non-conserving deformation path, vacancy/interstitial formation energy, surface energy, stacking fault energy, melting point, radial distribution function, and thermal expansion.

Dang, Khanh↗

ssys

`ssys` is a Python toolkit for exact algebraic transformation of ordinary differential equation (ODE) models into canonical S-system or Generalized Mass Action (GMA) form. Given a model in Antimony or SBML format, `ssys` produces a mathematically equivalent representation. The transformation introduces auxiliary variables as needed to decompose a broad class of nonlinearities into products of power-law terms. The recast is exact: the original and transformed systems have identical dynamics on the invariant constraint manifold defined by auxiliary variable definitions, given consistent initial conditions.

Hlavacek, William [Los Alamos National Laboratory]↗

Integrating ytopt and libEnsemble to autotune OpenMC

Ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. In conclusion, the experimental results show that we achieve the improvement up to 29.49% in FoM and up to 30.44% in EDP.

Autotuning↗

Python UQ Workflows Progress [Poster]

Project Overview and Goal: Create a Python Toolkit for UQ (PyTUQ) to facilitate the interoperability of FASTMath UQ tools (Dakota, UQTk, KLPC), as well as other ASCR funded capabilities for UQ workflows.

97 MATHEMATICS AND COMPUTING↗

Tough Errors Are no Match (TEAM): Optimizing the quantum compiler for noise resilience

This report summarizes Unitary Fund’s contributions to the Department of Energy’s TEAM project (DE-SC0020266) under Thrust 2: Quantum Programming and Compilation. The central outcomes of this work have been the development of Mitiq, an open-source Python toolkit for applying quantum error mitigation (QEM) techniques to noisy quantum programs, and the invention, benchmarking and theoretical investigation of novel QEM techniques. Additional outcomes include the development of other open source software packages for the usage, simulation and control of quantum computers.

97 MATHEMATICS AND COMPUTING↗

Powered By ERAD [Slides]

Energy Resilience Analysis for Distribution Power System (ERAD) is a free, open-source Python toolkit for estimating the energy and service impacts of hazards like earthquakes and flooding. It uses a graph-based approach to capture high resolution connectivity among the grid, critical services, and customers and rapidly compute household level metrics and aggregated statistics across large distribution systems. It uses asset fragility curves that relate hazard severity to survival probability for power system equipment including cables, transformers, substations, etc. The tool is designed to be modular and extensible, allowing it to interface with third-party hazard simulators and integrate into broader resilience analysis workflows. ERAD enables researchers, students, communities, distribution utilities, and other stakeholders to understand hazard impacts and evaluate the effectiveness of different programs to improve energy resilience. The webinar was hosted by NLR researcher Aadil Latif.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Flare Statistics for Young Stars from a Convolutional Neural Network Analysis of TESS Data

All-sky photometric time-series missions have allowed for the monitoring of thousands of young (t age < 800 Myr) stars in order to understand the evolution of stellar activity. In this work, we developed a convolutional neural network (CNN), stella, specifically trained to find flares in Transiting Exoplanet Survey Satellite (TESS) short-cadence data. We applied the network to 3200 young stars in order to evaluate flare rates as a function of age and spectral type. The CNN takes a few seconds to identify flares on a single light curve. We also measured rotation periods for 1500 of our targets and find that flares of all amplitudes are present across all spot phases, suggesting high spot coverage across the entire surface. Additionally, flare rates and amplitudes decrease for stars t age > 50 Myr across all temperatures T eff ≥ 4000 K, while stars from 2300 ≤ T eff < 4000 K show no evolution across 800 Myr. Stars of T eff ≤ 4000 K also show higher flare rates and amplitudes across all ages. We investigate the effects of high flare rates on photoevaporative atmospheric mass loss for young planets. In the presence of flares, planets lose 4%–7% more atmosphere over the first 1 Gyr. stella is an open-source Python toolkit hosted on GitHub and PyPI.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Spatial Microsimulation and Activity Allocation in Python: An Update on the Likeness Toolkit

Understanding human security and social equity issues within human systems requires large-scale models of population dynamics that simulate high-fidelity representations of individuals and access to essential activities (work/school, social, errands, health). Likeness is a Python toolkit that provides these capabilities for Oak Ridge National Laboratory's (ORNL) UrbanPop spatial microsimulation project. In step with the initial development phase for Likeness (2021 - 2022), we built out several foundational examples of work/school and health service access. In this paper, we describe expansion and scaling of Likeness capabilities to metropolitan areas in the United States. We then provide an integrated demonstration of our methods based on a case study of Leon County, FL and perform validation exercises on 1) neighborhood demographic composition and 2) visits by demographic cohorts (gender/age) obtained from point of interest (POI) footfall data for essential services (grocery stores). Taking into account lessons learned from our case study, we scope improvements to our model as well as provide a roadmap of the anticipated Likeness development cycle into 2023 - 2024.

Tuccillo, Joe↗

Portable, heterogeneous ensemble workflows at scale using libEnsemble

libEnsemble is a Python-based toolkit for running dynamic ensembles, developed as part of the DOE Exascale Computing Project. The toolkit utilizes a unique generator–simulator–allocator paradigm, where generators produce input for simulators, simulators evaluate those inputs, and allocators decide whether and when a simulator or generator should be called. The generator steers the ensemble based on simulation results. Generators may, for example, apply methods for numerical optimization, machine learning, or statistical calibration. libEnsemble communicates between a manager and workers. Flexibility is provided through multiple manager–worker communication substrates each of which has different benefits. These include Python’s multiprocessing, mpi4py, and TCP. Multisite ensembles are supported using Balsam or Globus Compute. We overview the unique characteristics of libEnsemble as well as current and potential interoperability with other packages in the workflow ecosystem. We highlight libEnsemble’s dynamic resource features: libEnsemble can detect system resources, such as available nodes, cores, and GPUs, and assign these in a portable way. These features allow users to specify the number of processors and GPUs required for each simulation; and resources will be automatically assigned on a wide range of systems, including Frontier, Aurora, and Perlmutter. Such ensembles can include multiple simulation types, some using GPUs and others using only CPUs, sharing nodes for maximum efficiency. We also describe the benefits of libEnsemble’s generator–simulator coupling, which easily exposes to the user the ability to cancel, and portably kill, running simulations based on models that are updated with intermediate simulation output. We demonstrate libEnsemble’s capabilities, scalability, and scientific impact via a Gaussian process surrogate training problem for the longitudinal density profile at the exit of a plasma accelerator stage. In conclusion, the study uses gpCAM for the surrogate model and employs either Wake-T or WarpX simulations, highlighting efficient use of resources that can easily extend to exascale.

Dynamic ensembles↗

PyCBC Inference: A Python-based Parameter Estimation Toolkit for Compact Binary Coalescence Signals

We introduce new modules in the open-source PyCBC gravitational-wave astronomy toolkit that implement Bayesian inference for compact-object binary mergers. We review the Bayesian inference methods implemented and describe the structure of the modules. Here, we demonstrate that the PyCBC Inference modules produce unbiased estimates of the parameters of a simulated population of binary black hole mergers. We show that the parameters' posterior distributions obtained using our new code agree well with the published estimates for binary black holes in the first Advanced LIGO–Virgo observing run.

79 ASTRONOMY AND ASTROPHYSICS↗

Snakes on a Spaceship—An Overview of Python in Heliophysics

Computational analysis has become ubiquitous within the heliophysics community. However, community standards for peer review of codes and analysis have lagged behind these developments. This absence has contributed to the reproducibility crisis, where inadequate analysis descriptions and loss of scientific data have made scientific studies difficult or impossible to replicate. The heliophysics community has responded to this challenge by expressing a desire for a more open, collaborative set of analysis tools. Here, this article summarizes the current state of these efforts and presents an overview of many of the existing Python heliophysics tools. It also outlines the challenges facing community members who are working toward the goal of an open, collaborative, Python heliophysics toolkit and presents guidelines that can ease the transition from individualistic data analysis practices to an accountable, communalistic environment.

79 ASTRONOMY AND ASTROPHYSICS↗

LLNL/thicket

Thicket is a python-based toolkit for Exploratory Data Analysis (EDA) of parallel performance data that enables performance optimization and understanding of applications’ performance on supercomputers. It bridges the performance tool gap between being able to consider only a single instance of a simulation run (e.g., single platform, single measurement tool, or single scale) and finding actionable insights in multi-dimensional, multi-scale, multi-architecture, and multi-tool performance datasets.

Brink, Stephanie Labasan↗