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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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GauXC is a modern, modular C++ library for the numerical exchange-correlation (XC) integration required for the Gaussian basis set discretization of Kohn-Sham density functional theory (DFT). The modular nature of GauXC allows for an extensible software design which enables performance portability on an array of CPU and GPU architectures.
singularity-opac is a library for providing a unified interface for opacities, emissivities, and scattering cross-sections for materials and use in simulation codes. It is designed to be performance portable and run on CPU and GPU.
Portably Performant Physical Algebra (P3A) is a C++ library that provides classes representing variables in a physical algebra equation. These equations are the fundamental way that physics models are written ("f = ma" for example). P3A provides a way to write in the C++ programming language similar to how one would do math on paper. P3A provides support tools for rapidly solving equations in a way that is common in scientific computing. 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. SAND2021-3183 O
SAND2022-7470 O Tacho is a performance portable sparse direct solver for use with various sparse matrix problems which typically arise from finite element methods. The code relies on the Kokkos parallel programming model porting to both CPUs and GPUs. It is also part of the Trilinos library. 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.
QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.
SAND2023-05377O The Modal Aerosol Model with 4 fixed modes (MAM4xx) is a performance-portable, C++ implementation for modeling the chemical reactions of aerosols in the atmosphere. MAM4xx is part of the Energy Exascale Earth System Model (E3SM). The E3SM project is an ongoing Earth system modeling, simulation, and prediction project that optimizes the use of DOE laboratory resources to meet the science needs of the nation and the mission needs of DOE. 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.
Flash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It is derived from FLASH, which has been a community code for several communities over the last 20 years. The Flash-X architecture has been redesigned to be compatible with increasingly heterogeneous hardware platforms. A part of the redesign is a utilizing a newly designed performance portability layer that is language agnostic.
A toolbox for constructing performance portable aerosol packages
SAND2025-11594O LAPIS (Linear Algebra Performance for Intermediate Subprograms) is a compiler infrastructure for linear algebra that targets both high productivity and performance portability. It is based on the open-source MLIR package from the LLVM project. 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.
SF-24-102 A code generation tool for Flash-X to support their performance portability using a domain-specific runtime library.
The MFEM (Modular Finite Element Methods) library is a high-performance C++ library for finite element discretizations. MFEM supports numerous types of finite element methods and is the discretization engine powering many computational physics and engineering applications across a number of domains. Furthermore, this paper describes some of the recent research and development in MFEM, focusing on performance portability across leadership-class supercomputing facilities, including exascale supercomputers, as well as new capabilities and functionality, enabling a wider range of applications. Much of this work was undertaken as part of the Department of Energy’s Exascale Computing Project (ECP) in collaboration with the Center for Efficient Exascale Discretizations (CEED).
The files in this data repository are used in various sections of the manuscript "ExaCA v2.0: A versatile, scalable, and performance portable cellular automata application for additive manufacturing solidification" by Rolchigo et al. (DOI: 10.1016/j.commatsci.2025.113734). The README file references dataset numbers as given in the manuscript's Table 2, as well as the manuscript's relevant subsections.
This dataset contains simulation data of a twelve turbine wind farm simulation performed with AMR-Wind. The simulation is documented in Kuhn, M. B., Henry de Frahan, M. T., Mohan, P., Deskos, G., Churchfield, M., Cheung, L., ... & Sprague, M. (2025). AMR‐Wind: A Performance‐Portable, High‐Fidelity Flow Solver for Wind Farm Simulations. Wind Energy, 28(5), e70010 (https://doi.org/10.1002/we.70010).
Nyx is a highly parallel, adaptive mesh, finite-volume N-body compressible hydrodynamics solver for cosmological simulations. It has been used to simulate different cosmological scenarios with a recent focus on the intergalactic medium and Lyman alpha forest. Together, Nyx, the compressible astrophysical simulation code, Castro, and the low Mach number code MAESTROeX, make up the AMReX-Astrophysics Suite of open-source, adaptive mesh, performance-portable astrophysical simulation codes. Other examples of cosmological simulation research codes include Enzo, Enzo-P/Cello, RAMSES, ART, FLASH, Cholla, as well as Gadget, Gasoline, Arepo, Gizmo, and SWIFT.
The Energy Research and Forecasting (ERF) code is a new model that simulates the mesoscale and microscale dynamics of the atmosphere using the latest high-performance computing architectures. It employs hierarchical parallelism using an MPI+X model, where X may be OpenMP on multicore CPU-only systems, or CUDA, HIP, or SYCL on GPU-accelerated systems. ERF is built on AMReX (Zhang et al., 2019, 2021), a block-structured adaptive mesh refinement (AMR) software framework that provides the underlying performance-portable software infrastructure for block-structured mesh operations. The "energy" aspect of ERF indicates that the software has been developed with renewable energy applications in mind. In addition to being a numerical weather prediction model, ERF is designed to provide a flexible computational framework for the exploration and investigation of different physics parameterizations and numerical strategies, and to characterize the flow field that impacts the ability of wind turbines to extract wind energy. The ERF development is part of a broader effort led by the US Department of Energy's Wind Energy Technologies Office.
Fiats provides a platform for research on the training and deployment of neural-network surrogate models for computational science. Fiats also supports exploring, advancing, and combining functional, object-oriented, and parallel programming patterns in Fortran 2023. As such, the Fiats name has dual expansions: “Functional Inference And Training for Surrogates” or “Fortran Inference And Training for Science.” Fiats inference and training procedures are pure and therefore satisfy a language constraint imposed on procedure invocations inside Fortran’s parallel loop construct: do concurrent. Furthermore, the Fiats training procedures are built around a do concurrent parallel reduction. Several compilers can automatically parallelize do concurrent on Central Processing Units (CPUs) or Graphics Processing Units (GPUs). Fiats thus aims to achieve performance portability through standard language mechanisms.
A new language is beneficial to take advantage of emerging architectures, and existing and new software technologies. Contra is a new language to provide performance portable code and consists of two innovations, which are described. A current status and illustrations of the code are shown.