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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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Quantum Workflows in Python (QWiP) is a framework for running experiments with superconducting qubit devices. To get started using this library follow the installation instructions below, and then check out the User Guide.(https://qnl-internal.berkeley.edu/QWiP/user-guide/)
Analysis of advanced controls and novel system types is often not directly feasible in building energy simulation tools. Various techniques extend building energy simulation tool capabilities to allow the use of user-defined scripts and programs, but these approaches have limitations. The EnergyPlus Python plugin offers users new flexibility to use EnergyPlus to call an external Python module at specific points in the simulation, as well as to use Python to call EnergyPlus functionality through an application programming interface (API). This paper presents four case studies leveraging the EnergyPlus Python plugin to facilitate analysis of advanced controls and system types. The use of the Python plugin offers greater modularity and flexibility relative to previous approaches, is less error prone, and is simpler for users to adopt. The Python plugin allows EnergyPlus to be used in a more flexible manner and to accommodate the expanding realm of energy modeling applications.
This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.
ML-AMD is a Python workflow framework designed to accelerate the discovery and design of functional materials.
This dataset supports infrastructure-aware hydrologic modeling and flood scenario analysis for the Alligator Bayou Watershed, a highly managed urban watershed in Southeast Texas. It includes Jupyter notebooks for figure reproduction, model configuration files, simulation outputs, and derived products used to quantify the influence of engineered stormwater infrastructure on flood behavior across multiple spatial scales. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations on a channel-aligned mesh with explicit representations of pump stations, gate structures, detention basins, and impervious surfaces. Outputs include time series of gate and pump flows, stage observations, and water balance components, as well as spatially explicit fields of peak ponded depth and flood duration across multiple infrastructure scenarios spanning a single-location detention basin expansion, distributed drainage limitations, and compound coastal flooding. These data facilitate full reproducibility of the manuscript figures and support further research on urban flood dynamics and the role of stormwater infrastructure in shaping watershed-scale flood response.
Cosmic Microwave Background (CMB) experiments study faint radiation left over from the early universe. The CMB was created when the universe became cool enough for light to travel freely through space, and today it gives scientists one of the earliest images of the universe. One important goal of modern CMB experiments is to measure this radiation with higher precision in order to search for evidence that supports the theory of cosmic inflation. To do this, scientists use extremely sensitive detectors that must be calibrated accurately. The Frequency Selectable Laser Source, or FLS, is a new calibration tool that can send selected frequencies to detectors and help measure their response. During my internship, I worked on the FLS after it returned to Fermilab from Chile, where it had been used to characterize detectors at the Simons Observatory. The system came back in parts, so the first part of my project was helping rebuild the optical and mechanical setup. After the system was rebuilt, we performed alignments to maximize the receiver photocurrent. We then collected calibration measurements over different frequency ranges, including 543 GHz to 568 GHz, 740 GHz to 766 GHz, and 60 GHz to 500 GHz. These measurements were used to check waterline calibration and reflectivity features and compare new data with previous data. Another major part of my project was learning Python so I could understand previous analysis code, modify it for new files, and write my own code to compare the mean response between datasets. The results showed that the new data was close to previous measurements and that waterline features near 556 GHz and 752 GHz were found within less than 1.5 GHz of the expected values. I also completed the reflectivity analysis for five prisms in two polarization orientations. In the original orientation, the results were consistent between the five prisms and close to values measured on a different system at the University of Chicago. I then collected a second set of measurements on my own with the polarization of the laser rotated by 90 degrees and compared them with the original data using the same Python workflow. The measured reflectivity increased for all five prisms in the new orientation, showing that the prism reflectivity depends on polarization. Future work will focus on using the FLS to characterize real CMB detectors.
Cosmic Microwave Background (CMB) experiments study faint radiation left over from the early universe. The CMB was created when the universe became cool enough for light to travel freely through space, and today it gives scientists one of the earliest images of the universe. One important goal of modern CMB experiments is to measure this radiation with higher precision in order to search for evidence that supports the theory of cosmic inflation. To do this, scientists use extremely sensitive detectors that must be calibrated accurately. The Frequency Selectable Laser Source, or FLS, is a new calibration tool that can send selected frequencies to detectors and help measure their response. During my internship, I worked on the FLS after it returned to Fermilab from Chile, where it had been used to characterize detectors at the Simons Observatory. The system came back in parts, so the first part of my project was helping rebuild the optical and mechanical setup. After the system was rebuilt, we performed alignments to maximize the receiver photocurrent. We then collected calibration measurements over different frequency ranges, including 543 GHz to 568 GHz, 740 GHz to 766 GHz, and 60 GHz to 500 GHz. These measurements were used to check waterline calibration and reflectivity features and compare new data with previous data. Another major part of my project was learning Python so I could understand previous analysis code, modify it for new files, and write my own code to compare the mean response between datasets. The results showed that the new data was close to previous measurements and that waterline features near 556 GHz and 752 GHz were found within less than 1.5 GHz of the expected values. I also completed the reflectivity analysis for five prisms in two polarization orientations. In the original orientation, the results were consistent between the five prisms and close to values measured on a different system at the University of Chicago. I then collected a second set of measurements on my own with the polarization of the laser rotated by 90 degrees and compared them with the original data using the same Python workflow. The measured reflectivity increased for all five prisms in the new orientation, showing that the prism reflectivity depends on polarization. Future work will focus on using the FLS to characterize real CMB detectors.
Cosmic Microwave Background (CMB) experiments study faint radiation left over from the early universe. The CMB was created when the universe became cool enough for light to travel freely through space, and today it gives scientists one of the earliest images of the universe. One important goal of modern CMB experiments is to measure this radiation with higher precision in order to search for evidence that supports the theory of cosmic inflation. To do this, scientists use extremely sensitive detectors that must be calibrated accurately. The Frequency Selectable Laser Source, or FLS, is a new calibration tool that can send selected frequencies to detectors and help measure their response. During my internship, I worked on the FLS after it returned to Fermilab from Chile, where it had been used to characterize detectors at the Simons Observatory. The system came back in parts, so the first part of my project was helping rebuild the optical and mechanical setup. After the system was rebuilt, we performed alignments to maximize the receiver photocurrent. We then collected calibration measurements over different frequency ranges, including 543 GHz to 568 GHz, 740 GHz to 766 GHz, and 60 GHz to 500 GHz. These measurements were used to check waterline calibration and reflectivity features and compare new data with previous data. Another major part of my project was learning Python so I could understand previous analysis code, modify it for new files, and write my own code to compare the mean response between datasets. The results showed that the new data was close to previous measurements and that waterline features near 556 GHz and 752 GHz were found within less than 1.5 GHz of the expected values. I also completed the reflectivity analysis for five prisms in two polarization orientations. In the original orientation, the results were consistent between the five prisms and close to values measured on a different system at the University of Chicago. I then collected a second set of measurements on my own with the polarization of the laser rotated by 90 degrees and compared them with the original data using the same Python workflow. The measured reflectivity increased for all five prisms in the new orientation, showing that the prism reflectivity depends on polarization. Future work will focus on using the FLS to characterize real CMB detectors.
AlabOS is a workflow orchestration framework designed to address the increased complexity in autonomous laboratories, featuring a reconfigurable experiment workflow model and a resource reservation mechanism.
This repository contains analysis workflows, associated python packages, and documentation of the Whole Energy Homes study. A reproducible Snakemake workflow for data processing, feature extraction, and modeling using the weh python package. Built with Copier from the able-workflow-copier template.
Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.
Abstract. Organic matter (OM) composition plays a central role in microbial respiration of dissolved organic matter and subsequent biogeochemical reactions. Here, a direct connection of organic matter chemistry and thermodynamics to reactive transport simulators has been achieved through the newly developed Lambda-PFLOTRAN workflow tool that succinctly incorporates carbon chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate organic matter degradation and the resulting biogeochemistry. Lambda-PFLOTRAN is a Python-based workflow, executed through a Jupyter notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow and transport code PFLOTRAN. The workflow consists of the following five steps: configuration, thermodynamic (lambda) analysis, sensitivity analysis, parameter estimation, and simulation output and visualization. Two test cases are provided to demonstrate the functionality of the Lambda-PFLOTRAN workflow. The first test case uses laboratory incubation data of temporal oxygen depletion to fit lambda parameters (i.e., maximum utilization rate and microbial carrying capacity). A slightly more complex second test case fits multiple lambda formulation and soil organic matter release parameters to temporal greenhouse gas generation measured during a soil incubation. Overall, the Lambda-PFLOTRAN workflow facilitates upscaling by using molecular-scale characterization to inform biogeochemical processes occurring at larger scales.
Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.
Rapid growth in artificial intelligence and data center workloads demands high-performance liquid cooling to manage increasing chip power. This study presents two metal-additive-manufactured cold plates with sinusoidal fins, constant-amplitude wavy fins and linearly variable-amplitude wavy fins and compares them against metal-additive-manufactured straight fins using experiments conducted at 1 kW heat dissipation as well as high-fidelity 3D conjugate computational fluid dynamic simulations. The cold plates were printed in AlSi10Mg material and underwent design using a Python-automated workflow prior to manufacture and testing. The experiments show that wavy fins reduce the normalized thermal resistance by 35 to 45 % at water flow rates from 1 to 4 LPM. At a fixed 20 kPa pressure drop, the variable-waviness design lowered peak surface temperature by 9 °C and thermal resistance by 51 %, while edge-channel maldistribution in the constant wavy fin design limited gains. A thermal resistance breakdown revealed that 55–63 % of the total thermal resistance in wavy designs comes from base heat conduction, 27–33 % from fin heat conduction, and 9–13 % from fin heat convection, indicating the need to address conduction bottlenecks. Parametric sweeps identify a 3 mm fin pitch as optimal, and that horizontal inlet/outlet manifolds further reduce pressure drop by 30–60 % and thermal resistance by 9–16 % relative to vertical inlet-outlet manifolds. The results yield comprehensive guidelines for fin geometry, manifold alignment, material selection and additive-manufacturing constraints to realize high-performance liquid-cooled cold plates for power-dense electronics.
A Python-based workflow code applying various machine learning techniques for materials inverse design problems.
This archive provides scripts, input files, and datasets used for the implementation and evaluation of a fully coupled surface–subsurface hydrologic model in the Neches River Basin, southeast Texas. The study uses the Advanced Terrestrial Simulator (ATS) to simulate coupled surface–subsurface hydrologic processes over a mixed urban–rural watershed and evaluates model performance using a dense network of 136 in situ water-level sensors, nine U.S. Geological Survey (USGS) stream gauges, and SSEBop-derived evapotranspiration estimates during the period October 2014–June 2024. The workflow is implemented primarily in Python 3 using the Watershed Workflow package. The Jupyter notebooks can be executed using open-source software such as Anaconda JupyterLab or Visual Studio Code. Other data files include TXT, CSV, XML, SHP, TIF, NetCDF, HDF5, and ExodusII files, which can be processed using the provided Python scripts. ATS input files are provided in XML format and can be edited using any commonly used text editor. This archive contains: *Scripts and input files used to generate the ATS model setup, including watershed discretization, mesh generation, parameter mapping, and model configuration. *Jupyter notebooks used for preprocessing observational data, evaluating streamflow, water levels, and evapotranspiration, computing performance metrics, and generating the figures presented in the manuscript. *ATS simulation outputs and processed observational datasets, including OneRain and DD6 water-level sensors, USGS streamflow observations, GIS data, and supporting spatial datasets used throughout the study.
This project is part of a national initiative to showcase the benefits of incorporating low-temperature geothermal resource assessment into the deployment of geothermal heating and cooling (GHC), combined heat and power (CHP), and geothermal direct use (GDU) technologies. The initiative was established to accelerate the country's decarbonization efforts by identifying potential for low-temperature geothermal resource utilization (< 150 Degrees Celsius, i.e., GHC, CHP, and GDU) in selected sedimentary basins with numerous population centers. The Play Fairway Analysis (PFA) methodologies in this study were adapted from previous PFA investigations of sedimentary basin geothermal play types (SBGPTs) that evaluated the potential for low-temperature resources (< 150 Degrees Celsius). Workflows, relevant datasets, python code, common and composite geological criteria maps are utilized to develop low-temperature geothermal resource favorability maps for the Denver Basin, a sedimentary basin spanning Colorado, Nebraska, and Wyoming. The replication of these methodologies in other SBGPTs can evaluate potential for low-temperature resources. To facilitate future assessment of low-temperature geothermal resources in SBGPTs, this project provides PFA workflows, data, tools, and favorability maps that will ultimately support the utilization of low-temperature geothermal resources in sedimentary basins.
SAND2026-16703O SPAROW: Stochastic Programming and Related Optimization Workflows is a Python library tool that facilitates the development and solution of stochastic programming problems. It provides a user-friendly class structure for defining stochastic programs through scenario-based representations of uncertainties. SPAROW incorporates multiple optimization strategies, including integer programming with all scenarios, progressive hedging, Benders decomposition, and Snoglode, a novel technique developed by Carnegie Mellon University. It also features interfaces to external solvers and functions that are commonly used in analysis workflows, making it applicable to a wide range of scientific and engineering design challenges, particularly in power grid planning. 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.