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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

G2Aero: A Python package for separable shape tensors

G2Aero is a Python package for the design and deformation of discrete planar curves and tubular surfaces using a geometric data-driven approach. G2Aero utilizes a topology of product manifolds: the Grassmannian, $\mathcal{G}$($\mathcal{n}$, 2) - the set of 2-dimensional subspaces in $\mathbb{R}$ $\mathcal{n}$ - and the symmetric positive-definite (SPD) manifold, $\mathcal{S}^{2}_{++}$ - the set of 2x2 SPD matrices. The package provides a novel framework for representing separable deformations to shapes, which consist of stretching, scaling, rotating, and translating - also known as affine deformations - and a set of complementary deformations - which we refer to as undulation-type deformations. We focus on airfoil and blade design applications to emphasize the utility of the methods in an environment where the separation of affine and undulation-type deformations is critical. Notable functionalities of the framework for blade design include: 1) generating novel 2D (airfoil) shapes informed by a database of physically relevant airfoils, 2) building 3D blades by interpolating sequences of 2D airfoil cross-sections, and 3) generating blades with consistent perturbations along the blade span. We discuss the framework and provide examples in the context of wind energy applications, specifically wind turbine blade design. Figure 1 shows the wire frame obtained by interpolating airfoils defining the IEA 15-MW wind turbine blade and applying affine transformations corresponding to twist, chordal scaling, and bending. This, and all other figures in the paper, can be reproduced following examples and referencing supporting documentation provided in the G2Aero package.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

popclass: A Python Package for Classifying Microlensing Events

popclass is a Python package that provides a flexible, probabilistic framework for classifying the lens of a gravitational microlensing event. Gravitational microlensing occurs when a massive foreground object (e.g., a star, white dwarf or black hole) passes in front of and lenses the light from a distant background source. This causes an apparent brightening, and shift in position, of the background source. In most cases, characteristics of the microlensing signal do not contain enough information to definitively identify the lens type. Different lens types lie in different but overlapping regions of the characteristics of the microlensing signal. For example, black holes tend to be more massive than stars and therefore cause microlensing signals that are longer. Current Galactic simulations enable us to predict where different lens types lie in the observational space and can therefore be used to classify events (e.g., Lam et al., 2020). popclass allows the user to match the characteristics of a microlensing signal with a simulation of the Galaxy to calculate lens type probabilities for the event (see Figure 1). Constraints on any microlensing signal properties and any Galactic model can be used. popclass comes with an interface to ArviZ (Kumar et al., 2019) and PyMultiNest (Buchner et al., 2014) for microlensing signal constraints, as well as pre-loaded Galactic models, plotting functionality, and methods to quantify the classification uncertainty. The probabilistic framework for popclass was developed in Perkins et al. (2024), used in Fardeen et al. (2024) and has been applied to classifying events in Kaczmarek et al. (2025).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

solposx: A Python package for determining solar position and atmospheric refraction

solposx is a Python package of reference algorithms for calculating the sun’s position and atmospheric refraction. The package includes 11 solar position algorithms and 6 refraction models from the past 50 years. All functions follow a standardized design pattern, making it easy to compare different algorithms. The provided algorithm implementations have been thoroughly vetted, making the package a valuable research tool and a reliable reference for implementing solar position algorithms in other programming languages or applications.

Jensen, Adam R. [Technical University of Denmark, ↗
DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Eliater: a Python package for estimating outcomes of perturbations in biomolecular networks

We introduce Eliater, a Python package for estimating the effect of perturbation of an upstream molecule on a downstream molecule in a biomolecular network. The estimation takes as input a biomolecular network, observational biomolecular data, and a perturbation of interest, and outputs an estimated quantitative effect of the perturbation. We showcase the functionalities of Eliater in a case study of Escherichia coli transcriptional regulatory network.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

JetNet: A Python package for accessing open datasets and benchmarking machine learning methods in high energy physics

JetNet is a Python package that aims to increase accessibility and reproducibility for machinelearning (ML) research in high energy physics (HEP), primarily related to particle jets. Basedon the popular PyTorch ML framework, it provides easy-to-access and standardized interfacesfor multiple heterogeneous HEP datasets and implementations of evaluation metrics, lossfunctions, and more general utilities relevant to HEP.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

xCDAT: A Python Package for Simple and Robust Analysis of Climate Data

xCDAT (Xarray Climate Data Analysis Tools) is an open-source Python package that extends Xarray (Hoyer & Hamman, 2017) for climate data analysis on structured grids. xCDAT streamlines analysis of climate data by exposing common climate analysis operations through a set of straightforward APIs. Some of xCDAT’s key features include spatial averaging, temporal averaging, and regridding. These features are inspired by the Community Data Analysis Tools (CDAT) library (Dean N. Williams et al., 2009) (D. N. Williams, 2014) (Doutriaux et al., 2019) and leverage powerful packages in the Xarray ecosystem including xESMF (Zhuang et al., 2023), xgcm (Abernathey et al., 2022), and CF xarray (Cherian et al., 2023). To ensure general compatibility across various climate models, xCDAT operates on datasets that are compliant with the Climate and Forecast (CF) metadata conventions (Hassell et al., 2017).

54 ENVIRONMENTAL SCIENCES↗
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↗
DOE OSTI2024

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

DancePartner: Python Package to Mine Multiomics Relationship Networks from Literature and Databases

A goal of multi-omics experiments is to understand how mechanistic molecular biology is altered between conditions, typically a control group and experimental groups. Oftentimes this involves studying changes in biomolecule relationships (e.g. interactions, metabolic relationships) of several types of biomolecules (e.g. proteins, lipids, metabolites). Though several databases contain relationships between biomolecules, understudied species may have little to no relationship information in databases and thus must be mined from literature. There are several challenges to literature mining, including automated full-text extraction, duplicate biomolecule term collapsing, and implementing complex machine learning tools. To make relationship extraction more accessible to the community, a python package called DancePartner was developed to allow for the extraction of relationships from literature and databases, with functions to map biomolecule synonyms to standardized identifiers and visualize and characterize the resulting multi-omics network. Here, in this study, an example dataset involving Caenorhabditis elegans is presented, where relationships are mined from 1443 publications using DancePartner. These relationships are combined with relationships from KEGG, WikiPathways, UniProt, and LipidMaps, and visualized.

BERT↗
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 OSTI2024

DRDMannTurb: A Python package for scalable, data-driven synthetic turbulence

Synthetic turbulence models (STMs) are used in wind engineering to generate realistic flow fields and are employed as inputs to industrial wind simulations. Examples include prescribing inlet conditions in large eddy simulations that model loads on wind turbines and tall buildings. We are interested in STMs capable of generating fluctuations based on prescribed second-moment statistics since such models can simulate environmental conditions that closely resemble on-site observations. To this end, the widely used Mann model (see Mann, 1994, 1998) is the inspiration for DRDMannTurb. The Mann model is described by three physical parameters: a magnitude parameter influencing the global variance of the wind field and corresponding to the Kolmogorov constant multiplied by the rate of viscous dissipation of the turbulent kinetic energy to the two-thirds, αϵ 2/3 , a turbulence length scale parameter L, and a nondimensional parameter Γ related to the lifetime of the eddies. A number of studies, as well as international standards (e.g., those by the International Electrotechnical Commission (IEC)), include recommended values for these three parameters with the goal of standardizing wind simulations according to observed energy spectra. Yet, having only three parameters, the Mann model faces limitations in accurately representing the diversity of observable spectra. This Python package enables users to extend the Mann model and more accurately fit field measurements through flexible neural network models of the eddy lifetime function. Following Keith et al. (2021), we refer to this class of models as Deep Rapid Distortion (DRD) models. DRDMannTurb also includes a general module implementing an efficient method for synthetic turbulence generation based on a domain decomposition technique. This technique is also described in Keith et al. (2021).

17 WIND ENERGY↗
DOE OSTI2024

STITCHES: a Python package to amalgamate existing Earth system model output into new scenario realizations

Understanding the interaction between humans and the Earth system is a computationally daunting task, with many possible approaches depending on resources available and questions of interest. For example, state-of-the-art impact models require decade-long time series of relatively high frequency, spatially resolved and often multiple variables representing climatic impact-drivers (Ruane et al., 2022). Most commonly these are derived from the outputs of detailed, computationally expensive Earth System Models (ESMs) run according to a standard, limited set of future scenarios, the latest being the SSP-RCPs run under CMIP6/ScenarioMIP (Eyring et al., 2016; O’Neill et al., 2016). At the time of writing, O’Neill et al. (2016) has been cited more than 1750 times and Eyring et al. (2016) more than 5000 times, highlighting the broad, general applications of this data. Often, however, impact modeling seeks to explore new scenarios that were not part of the ScenarioMIP protocol, and/or needs a larger set of initial condition ensemble members than are typically available to quantify the effects of ESM internal variability. In addition, the recognition that the human and Earth systems are fundamentally intertwined, and may feature potentially significant feedback loops, is making integrated, simultaneous modeling of the coupled human-Earth system increasingly necessary, if computationally challenging with most existing tools (Thornton et al., 2017). For impact modelers, climate model emulators can be the answer to meet both the needs of: 1) creating realizations for novel scenarios and 2) achieving a simplified, computationally tractable representation of ESM behavior in a coupled human-Earth system modeling framework. We proposed a new, comprehensive approach to such emulation of gridded, multivariate ESM outputs for novel scenarios without the computational cost of a full ESM, STITCHES (Tebaldi et al., 2022). The approach outlined in Tebaldi et al. (2022) should be extensible to future CMIP eras, although the STITCHES software at present is strictly focused on CMIP6/ScenarioMIP data hosted on Pangeo (https://gallery.pangeo.io/repos/pangeo-gallery/cmip6/). The corresponding STITCHES Python package uses existing archives of ESMs’ scenario experiments from CMIP6/ScenarioMIP to construct gridded, multivariate realizations of new scenarios provided by reduced complexity climate models (Hartin et al., 2015; Meinshausen et al., 2011; Smith et al., 2018), or to enrich existing initial condition ensembles. Its output provides the same characteristics as the emulated ESM output: multivariate (spanning potentially all variables that the ESM has saved), spatially resolved (down to the native grid of the ESM), and preserving the same high frequency as the original data. A new realization of multiple variables can be generated on the order of minutes with STITCHES, rather than the hours or sometimes days that ESMs require.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

pvplr-python: Python package implementation of PVplr for Performance Loss Rate (PLR) analysis

Due to software fragmentation, PV system modeling teams can be limited to language specific packages, preventing cross-sectional analysis of different modeling techniques and workflows. To this end, PVplr, a popular PV performance modeling R software package, has been ported to the Python programming language. To verify and test the robustness of the port, NSRDB data has been used to simulated PV installations at native resolution (~2 million Sites), with a variety of degradation rates, degradation patterns, and modules. Performance Ratios were calculated using the ported functions from pvplr-python and compared against Rdtools YoY values. Due to the complicated nature of degradation, a new metric has been proposed to quantify the performance loss of a system. The cumulative production loss, is the total amount of energy lost due to the degrading performance of the system. Cumulative production loss alleviates the problems with fitting linear functions to non-linear degradation. Cumulative Production loss was shown to better estimate the total lost revenue for non-linear degradation patterns. $XbX + UTC$ was found to most accurately predict the total lost revenue in simulated systems.

Kumar, Suraj↗
DOE OSTI2026

Smokescreen: A Python package for data vector blinding and encryption in cosmological analyses

Smokescreen is an open-source Python library for data-vector concealment (blinding) in cosmological analyses. Data-vector blinding works by applying cosmology-dependent shifts to the observed data vector, moving it away from the true cosmological signal without affecting its statistical properties, so that analysts cannot infer the true result until the analysis is frozen and the blinding is lifted. The package computes these shifts using Firecrown likelihoods applied to data vectors stored in the SACC format, ensuring that the theoretical model used for blinding is identical to that used for inference whilst remaining agnostic to the specific observable being blinded. To prevent accidental unblinding, the original SACC file, containing the true cosmology, is encrypted. Although developed for the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST), Smokescreen is applicable to any experiment using Firecrown likelihoods and the SACC data format.

Loureiro, Arthur [Stockholm U., OKC; Imperial Coll↗
DOE OSTI2023

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

Abstract Post‐translational modification (PTM) of a protein occurs after it has been synthesized from its genetic template, and involves chemical modifications of the protein's specific amino acid residues. Despite of the central role played by PTM in regulating molecular interactions, particularly those driven by reversible redox reactions, it remains challenging to interpret PTMs in terms of protein dynamics and function because there are numerous combinatorially enormous means for modifying amino acids in response to changes in the protein environment. In this study, we provide a workflow that allows users to interpret how perturbations caused by PTMs affect a protein's properties, dynamics, and interactions with its binding partners based on inferred or experimentally determined protein structure. This Python‐based workflow, called PTM‐Psi , integrates several established open‐source software packages, thereby enabling the user to infer protein structure from sequence, develop force fields for non‐standard amino acids using quantum mechanics, calculate free energy perturbations through molecular dynamics simulations, and score the bound complexes via docking algorithms. Using the S ‐nitrosylation of several cysteines on the GAP2 protein as an example, we demonstrated the utility of PTM‐Psi for interpreting sequence–structure–function relationships derived from thiol redox proteomics data. We demonstrate that the S ‐nitrosylated cysteine that is exposed to the solvent indirectly affects the catalytic reaction of another buried cysteine over a distance in GAP2 protein through the movement of the two ligands. Our workflow tracks the PTMs on residues that are responsive to changes in the redox environment and lays the foundation for the automation of molecular and systems biology modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

pvOps: a Python package for empirical analysis of photovoltaic field data

The purpose of pvOps is to support empirical evaluations of data collected in the field related to the operations and maintenance (O&M) of photovoltaic (PV) power plants. pvOps presently contains modules that address the diversity of field data, including text-based maintenance logs, current-voltage (IV) curves, and timeseries of production information. The package functions leverage machine learning, visualization, and other techniques to enable cleaning, processing, and fusion of these datasets. These capabilities are intended to facilitate easier evaluation of field patterns and extraction of relevant insights to support reliability-related decision-making for PV sites. The open-source code, examples, and instructions for installing the package through PyPI can be accessed through the GitHub repository.

14 SOLAR ENERGY↗