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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Delayed Update Algorithms for Quantum Monte Carlo Simulation on GPU: Extended Abstract

QMCPACK is open source scientific software designed to perform Quantum Monte Carlo (QMC) simulation, a first-principles method for describing many-body systems. The evaluation of each Monte Carlo move requires finding the determinant of a dense matrix in the wave functions. This calculation forms a key computational kernel in QMCPACK. After each accepted event, the wave function matrix undergoes a rank-one update to represent a single particle move within the system. The matrix inverse is updated via the Sherman-Morrison formula; occasionally, the explicit inverse must be recomputed to maintain numerical stability.; We propose an alternate approach to this kernel that utilizes QR factorization to maintain stability without refactorization. In addition, algorithms based on a novel delayed update scheme are explored in this effort. This strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the wave function matrix delayed until an event is denied, or a predetermined limit on acceptances p is reached. Accepted events grouped in this manner are then applied to the matrix en bloc with enhanced arithmetic intensity and computational efficiency. Delayed update Sherman-Morrison probability evaluation algorithms with CPU and GPU-accelerated implementations are tested, profiled, and analyzed. A QR based delayed update algorithm remains in development. Results are evaluated against existing methods for numerical stability and efficiency; emphasis is placed on large systems, for which acceleration is critical.

Computer Science↗
DOE OSTI2018

COMPOSE Version. 1.0

COMPOSE is scientific software to help to solve tracer transport equations, which are partial differential equations that model how chemical species move when carried by a fluid. It will be used in a future version of the open-source DOE Energy Exascale Earth System Model (E3SM) to help model the movement of chemical species in Earth’s atmosphere as part of simulating the climate. In particular, COMPOSE help to implement semi-Lagrangian tracer transport and, more generally, property preserving remap of tracer fields. Logical components include Communication-Efficient Constrained Density Reconstructors (COMPOSE-CEDR) and Spherical Polygon Intersection and Quadrature with Kokkos (COMPOSE-SIQK).

SciDAC↗
DOE OSTI2021

The Power and Energy Storage Systems Toolbox -- PSTess v.1.0

The Power and Energy Storage Systems Toolbox (PSTess) is a MATLAB-based computing package for dynamic simulation and analysis of utility-scale battery storage systems. This codebase is a fork of the Power Systems Toolbox Version 3.0, developed at Rensselaer Polytechnic Institute (RPI) and Cherry Tree Scientific Software. While PSTess shares a common lineage with PST, it is a substantially different application. As the name implies, the main distinguishing characteristic of PSTess is its ability to model inverter-based energy storage systems (ESS). The model that enables this is called ess.m, and it serves the dual role of representing ESS operational constraints and the generator/converter interface. With PSTess, the generator/converter interface is modeled as a controllable current source with the ability to modulate both active and reactive current. The model ess.m permits four-quadrant modulation, which allows it to represent a wide variety of inverter-based resources beyond energy storage when paired with an appropriate supplemental control model. Examples include utility-scale photovoltaic (PV) power plants, type 4 wind plants, and static synchronous compensators (STATCOM). This capability is especially useful for modeling hybrid plants that combine energy storage with renewable resources. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-8322 O

Elliott, RyanT.↗
DOE OSTI2022

Repometer v.1.0

SAND2022-4256 O Online version control platforms offer insight into traffic and engagement with source code repositories, but only in limited ways and over short windows of time. Scientific software teams at Sandia National Laboratories and elsewhere want to collect and store engagement data to help tell their story and the impact their work has on the community. Repometer aims to supplement existing capabilities by collecting timely and insightful data from GitHub and GitLab repositories and passing it to a database for longer-term storage. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mundt, Miranda↗
DOE OSTI2025

SFold v0.1

This is a scientific software package to integrate Small Angle X-ray Scattering (SAXS) experimental data into OpenFold deep learning models to improve protein structure prediction.

Prince, Stephanie [Lawrence Berkeley National Labo↗
DOE OSTI2026

AstraAI v1

AstraAI is an open-source, structure-aware AI coding agent designed for large scientific and DOE-HPC codebases such as AMReX-based applications. Unlike general-purpose coding assistants, AstraAI combines retrieval-augmented generation (RAG) with compiler-level Abstract Syntax Tree (AST) analysis to perform precise, scope-constrained code modifications. It identifies exact function spans, enforces locality of edits, and maintains cross-file invariants, enabling deterministic and build-safe transformations in complex C++/GPU environments. AstraAI is intended for developers working on large, evolving HPC frameworks where correctness, reproducibility, and structural integrity are critical. Typical use cases include modifying physics kernels, updating GPU device lambdas, and performing multi-file refactors without breaking compilation or runtime semantics. Compared to conventional LLM-based coding agents - even those with repository access - AstraAI provides structural guarantees rather than free-form text patches. It minimizes unintended diffs, prevents scope drift, preserves formatting and build stability, and reduces structural hallucinations. By integrating compiler tooling directly into the generation loop, AstraAI transforms AI-assisted coding from probabilistic text editing into deterministic, structure-preserving program transformation suitable for mission-critical scientific software.

Natarajan, Mahesh [Lawrence Berkeley National Labo↗
DOE OSTI2017

Mammoth

The MAMMOTH radiation kinetics and reactor physics code is being developed at the Idaho National Laboratory (INL). The code is based on INL's modern scientific software development framework MOOSE (Multi-Physics Object Oriented Simulation Environment).

Ortensi, Javier↗
DOE OSTI2026

Lightfall v0.0.1

Lightfall is a desktop application for synchrotron beamline instrument control, data acquisition, and live analysis at the Advanced Light Source (ALS). Built on Python and Qt, it provides a native graphical interface for operating beamline hardware, configuring and executing experimental scans, and visualizing results in real time. Key features include direct integration with EPICS control systems, a built-in electronic logbook, remote beamline access over secure tunnels, and an interprocess communication (IPC) architecture that coordinates with external analysis applications via ZMQ and EPICS process variables. This IPC approach allows Lightfall to orchestrate specialized analysis tools—including GPU-accelerated streaming correlators—without embedding them, avoiding the dependency conflicts common in monolithic scientific software platforms. Compared to prior approaches such as Xi-CAM's plugin-based architecture, Lightfall's design cleanly separates instrument control from domain-specific analysis, enabling feedback-driven acquisition where live analysis results can adjust scan parameters during an experiment. Its native Qt interface provides responsive performance for real-time data visualization that web-based alternatives struggle to match. Lightfall is designed for use by beamline scientists and staff operating synchrotron instruments at national user facilities.

Pandolfi, Ronald [Lawrence Berkeley National Labor↗
DOE OSTI2026

Scientific Core Library Stack (SCLS) v2026

SCLS (Scientific Core Library Stack) is an opinionated build and packaging system for scientific computing libraries developed at Lawrence Berkeley National Laboratory. It produces a coherent, reproducible stack of numerical libraries — including BLAS/LAPACK, MPI, sparse direct and iterative solvers, graph partitioners, and parallel I/O libraries (e.g., PETSc, SLEPc, HDF5, NetCDF, MUMPS, OpenBLAS) — that work together without manual repair by downstream scientific software. From a single recipe-and-flavor model, SCLS produces native RPM packages for RHEL-family Linux, DEB packages for Debian/Ubuntu, direct Unix-style prefix installs for HPC and locked-down environments, and native macOS builds. Multiple build "flavors" (e.g., GCC+OpenBLAS, GCC+MKL, Intel+MKL, debug) coexist in distinct prefixes on the same host. Compared to general-purpose meta-build frameworks, SCLS is deliberately curated rather than infinitely configurable. It enforces deterministic, audit-friendly behavior: explicit build dependencies, no silent feature autodetection, a clear open-source license policy, and rpath-based runtime linkage so installs integrate cleanly with standard package-manager workflows.

Messe, Christian [Lawrence Berkeley National Labor↗
DOE OSTI2026

Powersheds

Powersheds is an open scientific software project for simulating river–reservoir cascades. It combines the performance of Rust with a friendly Python interface to model storage, pool elevation, head, releases, spills, routing lags, and power generation at hourly resolution. Designed for coupling with power-system models, simulations are driven by plant-level target power schedules and report realized generation after accounting for hydrologic and operational constraints.

Turner, Sean [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2025

CROCUS Optical All Precipitation Gauge Data at Argonne National Laboratory Prairie Site

The APG (Optical Scientific Inc. All-Precipitation Gauge 815-DS) dataset contains one-minute measurements of precipitation rate, precipitation accumulation, air temperature, and present weather detection, both in 4680 format and decoded. Data were collected at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (apg), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or act-doe.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CROCUS Tipping Bucket Rain Gauge Data at Argonne National Laboratory Prairie Site

The Tipping Bucket Rain Gauge (TBRG) dataset contains data from both the Nova-Lynx 12 inch TBRG and the Met One 8-inch TBRG. The dataset contains one minute measurements for precipitation accumulation measured in that timeframe from both instruments. Each TBRG was equipped with heaters for all-season measurements. These data are helpful for identifying periods of drought, potential flooding, and general input for water budgets. TBRGs can be used to validate optical rain gauge data and disdrometer data collected during the CROCUS project. Data were collected at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (tbrg), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or act-doe.

1-min Precipitation Accumulation↗
DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-001 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an API key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-001), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-002 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an API key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-002), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-004 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an Application Programming Interface (API) key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-004), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

EARTH SCIENCE > ATMOSPHERE > AEROSOLS > PARTICULAT↗
DOE OSTI2026

CROCUS Tipping Bucket Rain Gauge Data from Argonne Deployable Mast Deployed at Argonne National Laboratory During Urban Flooding Campaign

The Tipping Bucket Rain Gauge (TBRG) dataset contains data from a non-heated Met One 12-inch tipping bucket rain gauge that was mounted on the Argonne Deployable Mast (ADM). The ADM is a rapid deployable meteorological trailer that can be outfitted with instrumentation to measure urban heat island effects, urban flooding or urban flux measurements. During the urban flooding field campaign, the ADM was outfitted with multiple precipitation measurement systems, including the TBRG. This dataset contains one minute measurements for precipitation accumulation during the ADM's deployment at the Argonne Testbed for Multiscale Observational Science (ATMOS) site. These data are helpful for identifying periods of precipitation, leading to potential flooding. TBRGs can be used to validate optical rain gauge data and disdrometer data collected during the CROCUS urban flooding campaign. Data were collected at ATMOS, a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (ADM-atmos), instrument name (tbrg), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or act-doe.

1-min Precipitation Accumulation↗
DOE OSTI2026

CROCUS Tipping Bucket Rain Gauge Data from Argonne Deployable Mast Deployed at NEIU Carruthers Center for Inner City Studies (CCICS)

The Tipping Bucket Rain Gauge (TBRG) dataset contains data from a non-heated Met One 12-inch tipping bucket rain gauge that was mounted on the Argonne Deployable Mast (ADM). The ADM is a rapid deployable meteorological trailer that can be outfitted with instrumentation to measure urban heat island effects, urban flooding or urban flux measurements. During the urban flooding field campaign, the ADM was outfitted with multiple precipitation measurement systems, including the TBRG. This dataset contains one minute measurements for precipitation accumulation during the ADM's deployment at the Northeastern Illinois University (NEIU) Carruthers Center for Inner City Studies (CCICS) campus. These data are helpful for identifying periods of precipitation, leading to potential flooding. TBRGs can be used to validate optical rain gauge data and disdrometer data collected during the CROCUS urban flooding campaign. Data were collected at the CCICS building parking lot, located in the south side of Chicago, IL. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (ADM-ccics), instrument name (tbrg), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or act-doe.

1-minute Precipitation Accumulation↗
DOE OSTI2025

AutoUncertainties: A Python Package for Uncertainty Propagation

Propagation of uncertainties is of great utility in the experimental sciences. While the rules of (linear) uncertainty propagation are straightforward, managing many variables with uncertainty information can quickly become complicated in large scientific software stacks. Often, this requires programmers to keep track of many variables and implement custom error propagation rules for each mathematical operator and function. The Python package AutoUncertainties, described here, provides a solution to this problem.

97 MATHEMATICS AND COMPUTING↗