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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development and Commercialization of an IDAES-Based Power Plant Performance Monitoring and Optimization System

DOE and NETL have created an advanced, open-source computational platform through the Institute for the Design of Advanced Energy Systems (IDAES). The IDAES platform is a very extensive modeling environment that can be used for a broad range of power plant and process applications. MapEx Software is developing and commercializing a software application that makes it easier to set-up and run IDAES-based analyses. The MapEx-developed software application will replace the need for custom Python language coding with a user-friendly graphical user interface where the user can construct a flowsheet diagram of the IDAES model by inserting icons representing the plant equipment onto the screen. This application will make the implementation of modeling and optimization of existing fossil-fired power plants more straight-forward and less time-consuming. The effort focuses on performance monitoring and optimization of plant operations for the existing coal-fired power plant fleet but is built on a structure that allows expansion into the broad range of applications where IDAES methods may be applied.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Demonstrating SolarPILOT’s Python API Through Heliostat Optimal Aimpoint Strategy Use Case

SolarPILOT is a software package that generates solar field layouts and characterizes the optical performance of concentrating solar power (CSP) tower systems. SolarPILOT was developed by the National Renewable Energy Laboratory (NREL) as a stand-alone desktop application but has also been incorporated into NREL’s1 System Advisor Model (SAM) in a simplified format. Prior means for user interaction with SolarPILOT have included the application’s graphical interface, the SAM routines with limited configurability, and through a built-in scripting language called “LK.” This paper presents a new, full-featured, Python-based application programmable interface (API) for SolarPILOT, which we hereafter refer to as CoPylot. CoPylot provides access to all SolarPILOT’s capabilities to generate and characterize power tower CSP systems seamlessly through Python. Supported capabilities include (i) creating and destroying a model instance with message reporting tools; (ii) accessing and setting any SolarPILOT variable including custom land boundaries for field layouts; (iii) programmatically managing receiver and heliostat objects with varied attributes for systems with multiple receiver or heliostat types; (iv) generating, assigning, and modifying solar field layouts including the ability to set individual heliostat locations, aimpoints, soiling rates, and reflectivity levels; (v) simulating solar field performance; (vi) returning detailed results describing performance of individual heliostats, the aggregate field, and receiver flux distribution; and, (vii) exporting Python-based model instances to multiple file formats. CoPylot enables Python users to perform detailed CSP tower analysis utilizing either the Hermite expansion technique (analytical) or the SolTrace ray-tracing engine. In addition to CoPylot’s functionality, Python users have access to the over 100,000 open-source libraries to develop, analyze, optimize, and visualize power tower CSP research. This enables CSP researchers to perform analysis that was previously not possible through SolarPILOT’s existing interfaces. This paper discusses the capabilities of CoPylot and presents a use case wherein we demonstrate optimal solar field aiming strategies.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2022

diffpy.mpdf : open-source software for magnetic pair distribution function analysis

The open-source Python package diffpy.mpdf , part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the DiffPy suite to allow users to create models of magnetic structures and calculate corresponding one- and three-dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic pair distribution function data for joint refinement of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CHMMPY: A python package for constrained Hidden Markov Models

SAND2025-11909O chmmpy software analyzes multivariate timeseries data to detect patterns. It uses a Hidden Markov Model (HMM) and application-specific constraints that reflect known relationships among hidden states to accomplish this. The chmmpy software provides a generic framework for expressing application-specific constraints and supporting constrained HMM inference using optimization solvers. chmmpy is available on GitHub. 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.

Hart, William↗
DOE OSTI2024

Novel principal component analysis tool based on python for analysis of complex spectra of time-of-flight secondary ion mass spectrometry

Time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a powerful surface analysis tool, which can simultaneously provide elemental, isotopic, and molecular information with part per million (ppm) sensitivity. However, each spectrum may be composed of hundreds of ion signals, which makes the spectra data complex. Principal component analysis (PCA) is a multivariate analysis technique that has been widely used to figure out the variances among samples in ToF-SIMS spectra data analysis and is showing great success in the explanation of complex ToF-SIMS spectra. So far, several software tools have been developed for PCA of ToF-SIMS spectra; however, none of them are freely available. Such a situation leads to some difficulties in extending applications of PCA to various research fields. More importantly, it has long been challenging for common researchers to understand PCA plots and extract chemical differences among samples. In this work, we developed a new and flexible software tool (named “advanced spectra pca toolbox”) based on python for PCA of complex ToF-SIMS spectra along with an easy-to-read manual. It can generate data analysis reports automatically to explain chemical differences among samples, allowing less experienced researchers to easily understand tricky PCA results. Moreover, it is expandable and compatible with artificial intelligence/machine learning functions. Pure goethite and different lignin adsorbed goethite samples were used as a model system to demonstrate our new software tool, proving that our software tool can be readily used in complex spectra data processing. Our new software tool is open-source, convenient, flexible, and expandable. We expect this open-source tool will benefit the ToF-SIMS community.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A simulation‐based integrated virtual testbed for dynamic optimization in smart manufacturing systems

Abstract In a manufacturing system, production control‐related decision‐making activities occur at different levels. At the process level, one of the main control activities is to tune the parameters of individual manufacturing equipment. At the system level, the main activity is to coordinate production resources and to route parts to appropriate workstations based on their processing requirement, priority indices, and control policy. At the factory level, the goal is to plan and schedule the processing of parts at different operations for the entire system in order to optimize certain objectives. Note that the results of such activities at different levels are closely coupled and affect the overall performance of the manufacturing system as a whole. Therefore, it is important to systematically integrate these control and optimization activities into one unified platform to ensure the goal of each individual activity is aligned with the overall performance of the system. In this paper, we develop a simulation‐based virtual testbed that implements dynamic optimization, automatic information exchange, and decision‐making from the process‐level, system‐level, and factory‐level of a manufacturing system into an integrated computation environment. This is demonstrated by connecting a Python‐based numerical computation program, discrete‐event simulation software (Simul8), and an optimization solver (CPLEX) via a third‐party master program. The application of this simulation‐based virtual testbed is illustrated by a case study in a machining shop.

Sun, Yuting↗
DOE OSTI2026

Design and performance of AI agents interfacing with an atomic layer deposition tool

In this work, we introduce the design of an atomic layer deposition (ALD) reactor augmented with an AI interface for autonomous materials synthesis. Our modular design encapsulates the particularities of the hardware behind a Python interface that communicates with the ALD control software via transmission control protocol. This interface is compatible with model context protocol interfaces used in agentic frameworks. We have integrated our tool with a simple AI agent that leverages a large language model to transform user-supplied queries into ALD processes that are then run in our reactor. Our approach uses a JavaScript object notation schema to encode ALD processes. Our experimental results show that the AI interface does not impose a significant overhead to our control software, at least within our fastest 10 ms scale. We also carried out a detailed evaluation of the agent performance using leading models in two classes of tasks: basic instruction and process discovery tasks, where the agent is presented with a target material and needs to identify the correct ALD process compatible with the reactor configuration. Despite the simplicity of our agent design, we observed that most of the advanced models excelled at the instruction tasks. However, only recent models, such as o1, o3, GPT-5, and Claude Opus 4, performed well in process discovery tasks. We also observed significant variability in the response for the hardest challenges. While the results obtained are promising, we identify areas where AI research could improve the performance of agents for ALD.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Greedy Latent Space Dynamics Identification

This is a variant of LaSDI where it minimizes both reconstruction loss terms of auto encoder and dynamics regression loss terms simultaneously. Plus, an active learning framework is adopted so that a physics-informed greedy sampling point can be added to enhance the performance of gLaSDI. It is written in python and several examples are included in this software.

He, Xiaolong↗
DOE OSTI2026

Daily evapotranspiration changes during heatwaves at 32 NEON sites, 2019-2021

This dataset provides partitioned evapotranspiration (ET, the combined loss of water from soil and plant surfaces) anomalies during heatwave events—soil evaporation (E) and transpiration (T)—for 268 heatwave events across 32 National Ecological Observatory Network (NEON) flux sites in the contiguous United States from 2019–2021. Using an ensemble of four high-frequency turbulence methods (Flux-variance Similarity, Conditional Eddy Covariance [CEC], CEC with Water-Use Efficiency, and Conditional Eddy Accumulation; see Zahn and Bou-Zeid 2024), half-hourly transpiration-to-evapotranspiration (T/ET) ratios were derived from 20 hertz (Hz, cycles per second) eddy covariance measurements of carbon dioxide (CO₂) and water vapor (H₂O) concentrations. The dataset spans six vegetation types including evergreen and deciduous forests, grasslands, cultivated crops, shrublands, and emergent herbaceous wetlands. Data Package Contents: The dataset includes a single CSV (comma-separated values) file containing daily anomalies (deviations from baseline conditions) for transpiration (Delta_T), evaporation (Delta_E), total evapotranspiration (Delta_ET), and T/ET ratio (Delta_T_ET) during each day of identified heatwave events. The file also includes site codes, dates, heatwave event identifiers, and day-of-heatwave indicators. The CSV file can be opened with spreadsheet software (Microsoft Excel, Google Sheets) or programming environments (Python, R, MATLAB). This resource enables researchers to investigate ecosystem-specific responses to thermal extremes, validate land surface model partitioning of ET fluxes, and examine feedbacks between water cycling and surface energy balance during heatwaves. The dataset is particularly valuable for studies linking vegetation hydraulic strategies to climate resilience, as it captures the divergent responses of shallow-rooted versus deep-rooted ecosystems. Potential applications include improving drought early warning systems, informing irrigation management strategies, and advancing our mechanistic understanding of land-atmosphere interactions under extreme heat conditions.

Day of Heatwave↗
DOE OSTI2022

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Mitiq: A software package for error mitigation on noisy quantum computers

We introduce Mitiq, a Python package for error mitigation on noisy quantum computers. Error mitigation techniques can reduce the impact of noise on near-term quantum computers with minimal overhead in quantum resources by relying on a mixture of quantum sampling and classical post-processing techniques. Mitiq is an extensible toolkit of different error mitigation methods, including zero-noise extrapolation, probabilistic error cancellation, and Clifford data regression. The library is designed to be compatible with generic backends and interfaces with different quantum software frameworks. We describe Mitiq using code snippets to demonstrate usage and discuss features and contribution guidelines. We present several examples demonstrating error mitigation on IBM and Rigetti superconducting quantum processors as well as on noisy simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

JAXtronomy: A JAX port of lenstronomy

Gravitational lensing is a phenomenon where light bends around massive objects, resulting in distorted images seen by an observer. Studying gravitationally lensed systems provides insights into cosmology and astrophysics, including constraints of the expansion rate of the Universe and the distribution of dark matter. Thus, we introduce JAXtronomy, a re-implementation of the gravitational lensing software package lenstronomy (Birrer, 2021; Birrer & Amara, 2018) using JAX (Bradbury et al., 2018). JAX is a Python library that uses an accelerated linear algebra (XLA) compiler to improve the performance of computing software. Our core design principle of JAXtronomy is to maintain an identical API to that of lenstronomy. The main JAX features utilized in JAXtronomy are just-in-time compilation, which can lead to significant reductions in execution time, and automatic differentiation, which allows for the implementation of gradient-based algorithms that were previously impossible. Additionally, JAX allows code to be run on GPUs or parallelized across CPU cores, further boosting the performance of JAXtronomy.

astronomy↗
DOE OSTI2021

Demonstrating SolarPILOT's Python API Through Heliostat Optimal Aimpoint Strategy Use Case: Preprint

SolarPILOT is a software package that generates heliostat field layouts and characterizes the optical performance of concentrating solar power (CSP) tower systems. SolarPILOT was developed by the National Renewable Energy Laboratory (NREL) as a stand-alone desktop application but has also been incorporated into NREL's System Advisor Model (SAM) in a simplified format. Prior means for user interaction with SolarPILOT have included the application's graphical interface, the SAM routines with limited configurability, and through a built-in scripting language called "LK." This paper presents a new, full-featured Python-based application programmable interface (API) for SolarPILOT, which we hereafter refer to as CoPylot. CoPylot provides access to all SolarPILOT's capabilities to generate and characterize power tower CSP systems seamlessly through Python. Supported capabilities include (i) creating and destroying a model instances with message reporting tools; (ii) accessing and setting any SolarPILOT variable including custom land boundaries for field layout; (iii) programmatically managing receiver and heliostat objects with varied attributes for systems with multiple receiver or heliostat types; (iv) generating, assigning, and modifying heliostat field layouts including the ability to set individual heliostat locations, aimpoints, soiling rates, and reflectivity levels; (v) simulating heliostat field performance; (vi) returning detailed results describing performance of individual heliostats, the aggregate field, and receiver flux; and, (vii) exporting Python-based model instances to multiple file formats. CoPylot enables Python users to perform detailed tower CSP analysis utilizing either the Hermite expansion technique (analytical) or the SolTrace ray-tracing engine. In addition to CoPylot's functionality, Python users have access to the over 100,000 open-source libraries to develop, analyze, optimize, and visualize CSP tower research.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2026

PlantCV v4: Image analysis software for high‐throughput plant phenotyping

PlantCV is an open-source Python project aimed at developing tools to address a range of image-based, plant phenotyping questions. PlantCV has been used for more than 10 years to automate trait collection from image data, and the newest release, PlantCV version 4, continues to lower the barrier to entry for users without substantial coding experience through extensive example use-case tutorials and simplified installation. In addition to usability, we document added functionality since the release of PlantCV v2, including support for more image types such as fluorescence, thermal, and hyperspectral data. Finally, we describe the development of a new subpackage focused on morphological trait measurements like leaf angle, and demonstrate its utility as compared to more manual methods of data collection.

Schuhl, Haley [Donald Danforth Plant Science Cente↗
DOE OSTI2020

P SI4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An Open-Source Python Package for CFD Solution Verification

Informed decision-making using computational fluid dynamics (CFD) results requires quantifying the errors and uncertainties of a simulation. Verification, validation, and uncertainty quantification (VVUQ) methods were developed to address this need and have matured. However, these VVUQ analyses are often non-trivial and require CFD analysts and practitioners to have specific skill sets. This has led to the uneven adoption of VVUQ analyses, in part, based on the availability of software tools to aid CFD analysts and practitioners. Solution verification, a procedure to evaluate the accuracy of a simulation by estimating potential errors arising from the computational model and computing the uncertainties without comparing to results from a physical system, is one of the lagging VVUQ analyses as the absence of software has forced CFD analysts and practitioners to develop their own codes or piece together incomplete software from across the internet. This work presents an opensource Python package, CFDverify, to lower the barrier of entry and fill in the technological gap in solution verification. CFDverify also provides a streamlined framework to remove some potential errors in post-processing CFD results. The hope is that CFDverify can improve the quality and quantity of CFD solution verification in scientific and research studies and attract interest in developing a communal tool. This paper describes the design, features, and an example use of CFDverify.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗
DOE OSTI2023

SALSA_python (SALSython) v1

SALSA_python (Semi-Analytical Leakage Solutions for Aquifers) is a software that computed semi-analytical solutions for hydraulic head and brine leakage in multilayered aquifer–aquitard systems with geologic pressure forcing. It can simulate brine leakage into aquifers in a multi-aquifer-aquitard system with multiple injection and leaky wells. This situation is encountered in underground CO2 storage wherein brine leakage from pressurized reservoirs into aquifers is of concern. SALSA_python calls the original SALSA[1] subroutines in python by using the salsa2.so library. This enables the incorporation and coupling of SALSA computations into existing python-based codes and tools. SALSA_python is available for Linux and Mac operating systems. [1] Cihan, A., Oldenburg, C. M., & Birkholzer, J. T. (2022). Leakage from coexisting geologic forcing and injection-induced pressurization: A semi-analytical solution for multilayered aquifers with multiple wells. Water Resources Research, 58, e2022WR032343.

Bhuvankar, Pramod↗
DOE OSTI2024

DASSH-F: Subchannel Based Thermal Analysis

The DASSH thermal analysis code is designed to rapidly allow a reactor design engineer to obtain flow rates requirements that satisfy peak temperature constraints in the domain. The advantage of using DASSH over a hand calculation is that it has a more rigorous treatment of the pin power distribution and coolant heat transfer within an assembly and between assemblies. The advantage of using DASSH over a conventional 3D subchannel code or a computational fluid dynamics code (CFD) is that it can obtain the desired solution in a matter of minutes in serial with minor computer memory needs. The DASSH methodology is virtually identical to SUPERENERGY-2 with additional functionalities taken from follow on work to SUPERENERGY-2 done at ANL in the 1980s. DASSH today is an integral component of the Argonne Fast Reactor analysis suite for reactor design work. DASSH obtains the power distribution from a coupled neutron-gamma heating calculation in GAMSOR (including DIF3D) at each time point of a companion fuel cycle analysis calculation with REBUS. The domain in DASSH assumes a hexagonal grid typical for fast reactors with much of the geometry information taken from the DIF3D model. DASSH assumes the assemblies that are loaded into each grid position are ducted to control the coolant flow. Considerable detail is given on the subchannel formulation of DASSH in this document. Much of the formulation and design of the code builds upon research done by previous authors with little new investigation. Thus the decisions made in developing the subchannel model used in DASSH have their origins over 50 years ago. Much of the heat transfer methodology in DASSH is built upon correlations for both the coolant mixing and heat transfer coefficients for pins and ducts. DASSH is thus not a rigorous treatment of a given problem, but a rapid assessment of the temperature field that has known limitations with respect to an experimental measurement or CFD calculation. The DASSH input and output are detailed along with usage of the software. The DASSH output provides tables of evaluated material properties and key coolant and pin temperature results. DASSH can create Python scripts that generate domain summary pictures. DASSH can also generate assembly temperature maps and VTK output files which allow the DASSH solution to be visualized. As the primary purpose of the DASSH software is to compute the coolant and fuel pin temperature distribution for a given model of a reactor, much of the output focus is giving the user quick summary tables needed to assess the performance of a given orifice flow specification. The present version of DASSH has a crude orifice search capability and an efficient orifice flow search capability. The flow search tries to meet user specified constraints for 1) peak 2-sigma clad midwall temperature, 2) peak coolant temperature, and 3) desired bulk outlet temperature. There are many development shortcomings in DASSH detailed in this document, but this version is functional for modern analysis needs. This document serves as the manual for the Fortran based DASSH software that was developed to replace the Python version of DASSH developed as part of the VTR program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗