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All sources NASA NTRS DOE OSTI

DOE OSTI2026

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Operational Intelligence in the ATLAS Continuous Integration System

Describes the role of the ATLAS Continuous Integration (CI) System in the ATLAS offline software development infrastructure • Outlines the CI system components and processes • Details Operational Intelligence techniques to accelerate CI jobs and lower operating costs • Explains the Directed Acyclic Graph (DAG) approach in CI pipelines • Reports achieved improvements

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

ArcjetCV: a new machine learning application for extracting time-resolved recession measurements from arc jet test videos

Arc jet Computer Vision (ArcjetCV) is a software application built to automate analysis of arc jet ground test video footage. This includes tracking material recession, sting arm motion, and the shock-material standoff distance. This provides a new capability to resolve and validate new physics associated with non-linear processes. This is an essential step to reduce testing, modeling, and validation uncertainties for heatshield material performance. ArcjetCV uses several types of machine learning (convolutional neural net: CNN, decision tree: DT, k-means unsupervised clustering: KM) to automate the video processing pipeline. These include inferring the start/stop of time segments of interest (1D CNN), measuring the time-dependent 2D recession of the material samples (2D CNN, DT), measuring the time-dependent shock standoff distance (2D CNN, DT), and post-processing cleaning of the recession data (KM). The software also provides a graphical user interface for ease of use. The results of using this tool on arc jet videos show non-linear time-dependent effects can be important for certain materials.

machine learning↗

NASA NTRSDate not supplied

ArcjetCV: A New Machine Learning Application for Extracting Time-Resolved Recession Measurements From Arc Jet Test Videos

machine learning↗

DOE OSTI2021

`SkyPy`: A package for modelling the Universe

SkyPy is an open-source Python package for simulating the astrophysical sky. It comprises a library of physical and empirical models across a range of observables and a command-line script to run end-to-end simulations. The library provides functions that sample realisations of sources and their associated properties from probability distributions. Simulation pipelines are constructed from these models using a YAML-based configuration syntax, while task scheduling and data dependencies are handled internally and the modular design allows users to interface with external software. SkyPy is developed and maintained by a diverse community of domain experts with a focus on software sustainability and interoperability. By fostering development, it provides a framework for correlated simulations of a range of cosmological probes including galaxy populations, large scale structure, the cosmic microwave background, supernovae and gravitational waves. Version 0.4 implements functions that model various properties of galaxies including luminosity functions, redshift distributions and optical photometry from spectral energy distribution templates. Future releases will provide additional modules, for example, to simulate populations of dark matter halos and model the galaxy-halo connection, making use of existing software packages from the astrophysics community where appropriate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRSDate not supplied

The Nasa SRA Process as It Relates to Open-Source Workflows Developed for GeneLab Data Processing

To release open, standards-compliant processed data sets in the Open Science Data Repository (OSDR), the GeneLab Data Processing team works with the scientific community through the OSDR Analysis Working Groups to design and build open-source data processing pipelines. Once baselined internally, these pipelines are wrapped into workflows and published on the NASA GeneLab Data Processing public GitHub repository along with detailed instructions for installation and use. Each workflow must be approved through NASA's Software Release Authorization (SRA) process prior to publishing. However, the SRA process lacks sufficient documentation and clarity regarding which forms are applicable for new open-source software that utilizes publicly available 3rd party tools, and the SRA process can take several months to complete, making sharing software outside of NASA cumbersome and in contradiction with the concept of Open Science. Furthermore, the SRA process was designed as a one-size fits all approach and thus many of the questions asked are not applicable to our open-source workflows. Here we describe the software provided on the NASA GeneLab Data Processing GitHub repository, summarize our experiences with the SRA process to release these software, and propose a more stream-lined approach for review of open-source projects.

Software Release Authorization↗

NASA NTRSDate not supplied

The NASA SRA Process as it Relates to Open-Source Workflows Developed for GeneLab Data Processing

Software Release Authorization↗

DOE OSTI2022

Tsdat: An Open-Source Data Standardization Framework for Marine Energy and Beyond

Many organizations are tasked with the collection and processing of large quantities of data from various measurement devices. Data reported from these sources are often not interoperable with datasets and software used by analysts and other organizations in the same domain, introducing barriers for collaboration on large-scale projects. This poses a particular problem for cross-device comparisons and machine learning applications, which rely on large quantities of data from multiple sources. To address these challenges, the open-source Time-Series Data Pipelines (Tsdat) Python framework was developed by Pacific Northwest National Laboratory, with strategic guidance and direction provided by the National Renewable Energy Laboratory and Sandia National Laboratories to facilitate collaboration and accelerate advancements in the marine energy domain through the development of an open-source ecosystem of tools. This paper will describe the Tsdat framework and the data standards within which it operates. A beta version of Tsdat has been released and is being used by several projects in marine energy, wind energy, and building energy systems.

big data↗

DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Feasibility study, software design, layout and simulation of a two-dimensional Fast Fourier Transform machine for use in optical array interferometry

The goal of this project was the feasibility study of a particular architecture of a digital signal processing machine operating in real time which could do in a pipeline fashion the computation of the fast Fourier transform (FFT) of a time-domain sampled complex digital data stream. The particular architecture makes use of simple identical processors (called inner product processors) in a linear organization called a systolic array. Through computer simulation the new architecture to compute the FFT with systolic arrays was proved to be viable, and computed the FFT correctly and with the predicted particulars of operation. Integrated circuits to compute the operations expected of the vital node of the systolic architecture were proven feasible, and even with a 2 micron VLSI technology can execute the required operations in the required time. Actual construction of the integrated circuits was successful in one variant (fixed point) and unsuccessful in the other (floating point).

Boriakoff, Valentin↗

NASA NTRS2015

A Data Exploration Tool for Large Sets of Spectra

We present an exploration tool for very large spectrum data sets such as the SDSS (Sloan Digital Sky Survey), LAMOST (Large Sky Area Multi-Object Fiber Spectroscopic Telescope), and 4MOST (4-meter Multi-Object Spectroscopic Telescope) data sets. The tool works in two stages: the first uses batch processing and the second runs interactively. The latter employs the NASA hyperwall, a configuration of 128 workstation displays (8 by 16 array) controlled by a parallelized software suite running on NASA's Pleiades supercomputer. The stellar subset of the Sloan Digital Sky Survey, DR10, was chosen to show how the our tool may be used. In stage one, SDSS files for 569,740 stars are processed through our data pipeline. The pipeline fits each spectrum using an iterative continuum algorithm, distinguishing emission from absorption and handling molecular absorption bands correctly. It then measures 1659 discrete atomic and molecular spectral features that were carefully preselected based on their likelihood of being visible at some spectral type. The depths relative to the local continuum at each feature wavelength are determined for each spectrum: these depths, the local S/N (signal to noise ratio) level, and DR10-supplied variables such as magnitudes, colors, positions, and radial velocities are the basic measured quantities used on the hyperwall. In stage two, each hyperwall panel is used to display a 2-D scatter plot showing the depth of feature A vs the depth of feature B for all of the stars. A and B change from panel to panel. The relationships between the various (A,B) strengths and any distinctive clustering are immediately apparent when examining and inter-comparing the different panels on the hyperwall. The interactive software allows the user to select the stars in any interesting region of any 2-D plot on the hyperwall, immediately rendering the same stars on all the other 2-D plots in a unique color. The process may be repeated multiple times, each selection displaying a distinctive color on all the plots. At any time, the spectra of the selected stars may be examined in detail on a connected workstation display. We illustrate how our approach allows us to quickly isolate and examine such interesting stellar subsets as EMP (Extremely Metal‐Poor) stars, CV (Cataclymic Variable) stars and C (Carbon)-rich stars.

Data Exploration↗

DOE OSTI2025

A Data Processing Pipeline To Extract A Knowledge Graph From Heterogeneous Data For Socio-technical Analysis Of Critical Infrastructure Influence

The code is written in Python and consists of the following pipeline that is implemented in Apache Airflow. This pipeline intends to understand the companies that are directly or indirectly involved with a type of critical infrastructure system at some point in that system's lifecycle. The pipeline takes a configuration file that specifies a list of initial companies to consider, a geographic region of interest, and a set of SEC form types as well as other data sources (e.g. CrunchBase) from which to extract entities and relations. There are four main components to this pipeline as currently implemented: Entity Extraction, Network Construction, Analysis, and Visualization. First, Entity Extraction, is implemented as the `topear-extract_organizations` Apache Airflow workflow. Given an initial query that specifies a geographic region of interest and a time interval, the software will extract CI facilities of interest and organizations that have a direct influence relationship to those facilities (e.g. ownership). During the course of the LDRD, we focused on Electric Vehicle charging stations and this information is available via the Department of Energy (DOE) database on fueling stations maintained by NREL. Within the context of the DOE CESER project, we have focused on Battery Energy Storage Systems (BESS). Second, the Network Extraction component will iteratively construct a social network graph given the set of organizations and people extracted in the previous step. Organizations (and eventually People if desired) are then fed as a query to the `topgear-construct_social_network` Apache Airflow workflow which given a set of initial companies and data sets (e.g. SEC EDGAR form types, OpenCorporates, Crunchbase). This Airflow workflow will iteratively query such data sources to discover relationships with new organizations and people. For example, this module can iteratively query SEC EDGAR for metadata that documents the number of each type of form for the given set of companies and their location. This forms metadata represents a catalog of data sources from SEC EDGAR for the extracted social network knowledge graph. The pipeline then downloads these forms from the website and saves them in a build directory for further processing. These documents are then parsed for entities and relations. Again, we note that in additional to SEC data sources, this step can also pull in information on organizations via API services such as CrunchBase and OpenCorporates or bulk data sources. At the end of this step, the resultant social network, the Critical Infrastructure network, and the edges that encode relationships between organizations and CI facilities, form the Adversarial Socio-Technical Network (ASTN) that informs the analysis. Third, the Analysis component processes these generated ASTN. Previously, that has included the ability to compare prevalence of different vendors for a given infrastructure component type across different regions as well as identify common public and private investors across those vendors. This was demonstrated for EV Charging Stations across several different metropolitan areas within an IEEE PES GridEdge publication. More recently, we have looked at ways to identify infrastructure owners and operators of BESS with the most nameplate capacity across different states as well as other indictors of risk resulting from changes in ownership over time. Finally, the Visualization component consists of an HTML/CSS/JS framework by which users can interact geospatial, operational, and organizational relationships across a given portfolio of Critical Infrastructure facilities. The objective is to provide a library of UI/UX modules that can be repurposed for stakeholder-specific dashboards. All of the modules are related via a common event model that enables UI actions in one view to percolate across the other views.

Weaver, Gabriel [Idaho National Laboratory (INL), ↗

DOE OSTI2026

LBNL_DIATOMICS v1

LBNL_DIATOMICS is a software package developed by P. Zarzycki (Lawrence Berkeley National Laboratory) for computing isotopic effects in diatomic molecules using mass-dependent spectroscopic parameters obtained experimentally or from first principles. The package provides a streamlined pipeline from the potential energy surface to the equilibrium constant of an isotopic exchange reaction.

Zarzycki, Piotr [Lawrence Berkeley National Labora↗

NASA NTRS1984

Simulation of electronic registration of multispectral remote sensing images to 0.1 pixel accuracy

Band-to-band coregistration of multispectral remote sensing images can be achieved by electronic signal processing techniques rather than by costly and difficult mechanical alignment. This paper describes the results of a study of the end-to-end performance of electronic registration. The software simulation includes steps which model the performance of the geometric calibration process, the instrument image quality, detector performance and the effects of achieving coregistration through image resampling. The image resampling step emulates the Pipelined Resampling Processor, a real-time image resampler. The study demonstrates that the electronic alignment technique produces multispectral images which are superior to those produced by an imager whose pixel geometry is accurate to 0.1 pixel rms. The implications of this approach for future earth observation programs are discussed.

Reitsema, H. J.↗

NASA NTRS2012

MER Telemetry Processor

MERTELEMPROC processes telemetered data in data product format and generates Experiment Data Records (EDRs) for many instruments (HAZCAM, NAVCAM, PANCAM, microscopic imager, Moessbauer spectrometer, APXS, RAT, and EDLCAM) on the Mars Exploration Rover (MER). If the data is compressed, then MERTELEMPROC decompresses the data with an appropriate decompression algorithm. There are two compression algorithms (ICER and LOCO) used in MER. This program fulfills a MER specific need to generate Level 1 products within a 60-second time requirement. EDRs generated by this program are used by merinverter, marscahv, marsrad, and marsjplstereo to generate higher-level products for the mission operations. MERTELEPROC was the first GDS program to process the data product. Metadata of the data product is in XML format. The software allows user-configurable input parameters, per-product processing (not streambased processing), and fail-over is allowed if the leading image header is corrupted. It is used within the MER automated pipeline. MERTELEMPROC is part of the OPGS (Operational Product Generation Subsystem) automated pipeline, which analyzes images returned by in situ spacecraft and creates level 1 products to assist in operations, science, and outreach.

Lee, Hyun H.↗

NASA NTRS2016

Kepler Planet Detection Metrics: Statistical Bootstrap Test

This document describes the data produced by the Statistical Bootstrap Test over the final three Threshold Crossing Event (TCE) deliveries to NExScI: SOC 9.1 (Q1Q16)1 (Tenenbaum et al. 2014), SOC 9.2 (Q1Q17) aka DR242 (Seader et al. 2015), and SOC 9.3 (Q1Q17) aka DR253 (Twicken et al. 2016). The last few years have seen significant improvements in the SOC science data processing pipeline, leading to higher quality light curves and more sensitive transit searches. The statistical bootstrap analysis results presented here and the numerical results archived at NASAs Exoplanet Science Institute (NExScI) bear witness to these software improvements. This document attempts to introduce and describe the main features and differences between these three data sets as a consequence of the software changes.

Bootstrap↗

DOE OSTI2023

Workflow for High-throughput Screening of Enzyme Mutant Libraries Using Matrix-assisted Laser Desorption/Ionization Mass Spectrometry Analysis of Escherichia coli Colonies

High-throughput molecular screening of microbial colonies and DNA libraries are critical procedures that enable applications such as directed evolution, functional genomics, microbial identification, and creation of engineered microbial strains to produce high-value molecules. A promising chemical screening approach is the measurement of products directly from microbial colonies via optically guided matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Measuring the compounds from microbial colonies bypasses liquid culture with a screen that takes approximately 5 s per sample. We describe a protocol combining a dedicated informatics pipeline and sample preparation method that can prepare up to 3,000 colonies in under 3 h. The screening protocol starts from colonies grown on Petri dishes and then transferred onto MALDI plates via imprinting. The target plate with the colonies is imaged by a flatbed scanner and the colonies are located via custom software. The target plate is coated with MALDI matrix, MALDI-MS analyzes the colony locations, and data analysis enables the determination of colonies with the desired biochemical properties. This workflow screens thousands of colonies per day without requiring additional automation. The wide chemical coverage and the high sensitivity of MALDI-MS enable diverse screening projects such as modifying enzymes and functional genomics surveys of gene activation/inhibition libraries.

Choe, Kisurb↗

DOE OSTI2021

DynPaC: Coarse-Grained, Dynamic, and Partially Reconfigurable Array for Streaming Applications

Coarse-grained reconfigurable arrays (CGRAs) provide higher flexibility than application-specific integrated circuits (ASICs) and higher efficiency than fine-grained reconfigurable devices such as Field Programmable Gate Arrays (FPGAs). However, CGRAs are generally designed to support offloading of a single kernel. While their design, based on communicating functional units, appears to naturally suit streaming applications composed of multiple cooperating kernels, current approaches only statically partition the resources across kernels. However, streaming applications often are data-dependent, leading to variable kernel execution times depending on the input data and impacting the throughput of the entire pipeline if resources are statically allocated. Therefore, in this paper, we discuss the design of DynPaC — a coarse-grained, dynamically, and partially reconfigurable array for data-dependent streaming applications. We discuss the required software and hardware components to manage partial dynamic reconfiguration. We demonstrate that by supporting partial dynamic reconfiguration, we can obtain an average speedup of 1.44X for a representative set of applications w.r.t. static partitioning, with a limited area overhead (6.4% of the entire chip).

Tan, Cheng↗