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NASA NTRS2012

The Virtual Solar Observatory: What Are We Up To Now?

In the nearly ten years of a functional Virtual Solar Observatory (VSO), http://virtualsolar.org/ we have made it possible to query and access sixty-seven distinct solar data products and several event lists from nine spacecraft and fifteen observatories or observing networks. We have used existing VSO technology, and developed new software, for a distributed network of sites caching and serving SDO HMI and/ or AlA data. We have also developed an application programming interface (API) that has enabled VSO search and data access capabilities in IDL, Python, and Java. We also have quite a bit of work yet to do, including completion of the implementation of access to SDO EVE data, and access to some nineteen other data sets from space- and ground-based observatories. In addition, we have been developing a new graphic user interface that will enable the saving of user interface and search preferences. We solicit advice from the community input prioritizing our task list, and adding to it

Gurman, J. B.↗

NASA NTRS2026

Updates and Modernization of NASA’s Chemical Equilibrium with Applications (CEA) Code

NASA’s Chemical Equilibrium with Applications (CEA) code is a foundational tool for propulsion system analysis. It provides equilibrium chemistry, rocket performance, shock, and detonation calculations used across NASA and the broader aerospace community. NASA Engineering and Safety Center (NESC) Activity TI-22-01730 modernized the legacy CEA2 Fortran code into CEA v3, a Fortran 2008, object-oriented software package with expanded interface support, updated thermochemical data, improved maintainability, and substantially improved workflow integration. The modernized code preserves backward compatibility with legacy CEA input workflows while enabling direct use from modern analysis environments, including Python, C, MATLAB, and automated design studies.

Mark K Leader↗

NASA NTRS2026

Updates and Modernization of the Chemical Equilibrium with Applications (CEA) Code

Combustion↗

DOE OSTI2022

HL-LHC Computing Review Stage 2, Common Software Projects: Data Science Tools for Analysis

This paper was prepared by the HEP Software Foundation (HSF) PyHEP Working Group as input to the second phase of the LHCC review of High-Luminosity LHC (HL-LHC) computing, which took place in November, 2021. It describes the adoption of Python and data science tools in HEP, discusses the likelihood of future scenarios, and recommendations for action by the HEP community.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

GriddingMachine, a database and software for Earth system modeling at global and regional scales

Land and Earth system modeling is moving towards more explicit biophysical representations, requiring increasing variety of datasets for initialization and benchmarking. However, researchers often have difficulties in identifying and integrating non-standardized datasets from various sources. We aim towards a standardized database and one-stop distribution method of global datasets. Here, we present the GriddingMachine as (1) a database of global-scale datasets commonly used to parameterize or benchmark the models, from plant traits to vegetation indices and geophysical information and (2) a cross-platform open source software to download and request a subset of datasets with only a few lines of code. The GriddingMachine datasets can be accessed either manually through traditional HTTP, or automatically using modern programming languages including Julia, Matlab, Octave, Python, and R. The GriddingMachine collections can be used for any land and Earth modeling framework and ecological research at the regional and global scales, and the number of datasets will continue to grow to meet the increasing needs of research communities.

58 GEOSCIENCES↗

DOE OSTI2022

DESPERATE: A Python Library for Processing and Denoising NMR Spectra

NMR spectroscopy is an inherently insensitive technique with respect to the amount of observable signal. A common element in all NMR spectra is random thermal noise that is often characterized by a signal-to-noise ratio (SNR). SNR can be generically improved experimentally with repetitive signal averaging or during post-processing with apodization; the former of which often results in long experimental times and the latter results in the loss of spectral resolution. Denoising techniques can instead be used during post-processing to enhance SNR without compromising resolution. The most common approach relies on the singular-value decomposition (SVD) to discard noisy components of NMR data. SVD-based approaches work well, such as Cadzow and PCA, but are computationally expensive when used for large datasets that are often encountered in NMR (e.g., Carr-Purcell/Meiboom-Gill and nD datasets). Herein, we describe the implementation of a new wavelet transform (WT) routine for the fast and robust denoising of 1D and 2D NMR spectra. Several simulated and experimental datasets are denoised with both SVD-based Cadzow or PCA and WT’s, and the resulting SNR enhancements and spectral uniformity are compared. WT denoising offers similar and improved denoising compared with SVD and operates faster by several orders-of-magnitude in some cases. Further, all denoising and processing routines used in this work are included in a free and open-source Python library called DESPERATE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

arco (Assembled Resource-Constrained Optimization) [SWR-26-030]

Arco (Assembled Resource-Constrained Optimization) is a memory-smart optimization DSL and solver for LP and MIP problems on constrained hardware. The software is an optimization framework built around a KDL-based domain-specific language and a CLI compiler/solver. You write optimization models in .kdl files, and the arco CLI compiles, validates, inspects, and solves them. Language bindings (Python today, more planned) provide programmatic access to the same engine. Built for harder optimization problems on constrained resources, Arco is intentional about every allocation, careful with stack and heap behavior, and relentless about minimizing memory usage so more systems can run real workloads. Arco is built primarily for internal use within our organization. You are welcome to try it, but we make no guarantees about API stability or robustness at this stage

Sanchez Perez, Pedro Andres [National Laboratory o↗

NASA NTRS2005

Radiometer Calibrations: Saving Time by Automating the Gathering and Analysis Procedures

Mr. Abtahi custom-designs radiometers for Mr. Hook's research group. Inherently, when the radiometers report the temperature of arbitrary surfaces, the results are affected by errors in accuracy. This problem can be reduced if the errors can be accounted for in a polynomial. This is achieved by pointing the radiometer at a constant-temperature surface. We have been using a Hartford Scientific WaterBath. The measurements from the radiometer are collected at many different temperatures and compared to the measurements made by a Hartford Chubb thermometer with a four-decimal point resolution. The data is analyzed and fit to a fifth-order polynomial. This formula is then uploaded into the radiometer software, enabling accurate data gathering. Traditionally, Mr. Abtahi has done this by hand, spending several hours of his time setting the temperature, waiting for stabilization, taking measurements, and then repeating for other temperatures. My program, written in the Python language, has enabled the data gathering and analysis process to be handed off to a less-senior member of the team. Simply by entering several initial settings, the program will simultaneously control all three instruments and organize the data suitable for computer analyses, thus giving the desired fifth-order polynomial. This will save time, allow for a more complete calibration data set, and allow for base calibrations to be developed. The program is expandable to simultaneously take any type of measurement from up to nine distinct instruments.

Sadino, Jeffrey L.↗

NASA NTRSDate not supplied

Splashdown Visualization of Spent Stages

The state of the art for many Earth-to-orbit trajectory analysis toolsets used at NASA is somewhat dated in terms of the languages they are written in and their user interfaces. Many of these programs are written in languages like Fortran or C that are no longer considered modern in the technology industry, and are command-line based without any means of interpreting the data outputs. This presentation is meant to demonstrate a specific use case for a newly developed web app that visualizes the output data for one of these tools. Specifically, one key usage is to investigate and validate launches for notional multi-stage vehicle concepts to various non-standard high-inclination orbits. Some NASA requirements dictate that trajectories be designed such that no surviving debris lands closer than 200 nautical miles (nm) from foreign landmasses or 27 nm from the continental United States, therefore validating re-entry locations of spent stages is an integral part of the launch planning process. In addition, at programmatic levels it can prove insightful and clarifying for the decision-making process to enhance the technical results of numerical simulations with visualizations. The intent with this tool is to provide the mission analyst and program level management with an intuitive and clear grasp of key information on possible mission scenarios either departing from or arriving at Earth, and in the future, the moon or Mars as well. The software tool was developed with an agile development approach and utilizes the latest frameworks and technologies. The front end uses the React JavaScript library for making a state of the art frontend and a backend based on the Django Python framework for handling data using Python’s powerful and free scientific libraries. In addition, the CesiumJS open-source library is key for visualizing these end-to-end trajectories on a high-resolution Earth model. The presentation will demonstrate the current capability and tested use cases.

Jack Agolli↗

NASA NTRSDate not supplied

Lower Mekong Hydrological Decision Support system

The Lower Mekong Hydrological Decision Support system (LMHDSs) is a environmental data analysis tool developed at the NASA Goddard Space Flight Center with funding from the SERVIR Applied Sciences Team and technical support from SERVIR Science Coordination Office (SCO). The web application allows stakeholders and decision-makers to view and download the inputs and outputs to the Soil and Water Assessment Tool(SWAT) model temporally and spatially. The front end is developed using JavaScript libraries like OpenLayers and Stock charts and the backend uses Django, a Python-based web framework. The web app provides several features, including visualizing map products, time-series plots, land-use/land-cover and associated soil information, and a data cart for downloading data. In addition, LMHDSs incorporates the NASAaccess software package, which provides seamless access to various climate and weather data products from NASA’s Earth observations portfolio. The application is region agnostic (any valid SWAT model can be used), modular (different components of the applications can be customized), and open (anyone can download and run it on their end). The web app is currently in use by the Mekong River Commission (MRC), a treaty-based regional intergovernmental organization that is made up of Mekong countries, as part of its hydrological decision support.

Hydrology↗

DOE OSTI2021

hls4ml: An Open-Source Codesign Workflow to Empower Scientific Low-Power Machine Learning Devices

Accessible machine learning algorithms, software, and diagnostic tools for energy-efficient devices and systems are extremely valuable across a broad range of application domains. In scientific domains, real-time near-sensor processing can drastically improve experimental design and accelerate scientific discoveries. To support domain scientists, we have developed hls4ml, an open-source software-hardware codesign workflow to interpret and translate machine learning algorithms for implementation with both FPGA and ASIC technologies. We expand on previous hls4ml work by extending capabilities and techniques towards low-power implementations and increased usability: new Python APIs, quantization-aware pruning, end-to-end FPGA workflows, long pipeline kernels for low power, and new device backends include an ASIC workflow. Taken together, these and continued efforts in hls4ml will arm a new generation of domain scientists with accessible, efficient, and powerful tools for machine-learning-accelerated discovery.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2015

Software Development: 3D Animations and Creating User Interfaces for Realistic Simulations

My fall 2015 semester was spent at the Lyndon B. Johnson Space Center working in the Integrated Graphics, Operations, and Analysis Laboratory (IGOAL). My first project was to create a video animation that could tell the story of OMICS. OMICS is a term being used in the field of biomedical science to describe the collective technologies that study biological systems, such as what makes up a cell and how it functions with other systems. In the IGOAL I used a large 23 inch Wacom monitor to draw storyboards, graphics, and line art animations. I used Blender as the 3D environment to sculpt, shape, cut or modify the several scenes and models for the video. A challenge creating this video was to take a term used in biomedical science and describe it in such a way that an 8th grade student can understand. I used a line art style because it would visually set the tone for what we thought was an educational style. In order to get a handle on the perspective and overall feel for the animation without overloading my workspace, I split up the 2 minute animation into several scenes. I used Blender's python scripting capabilities which allowed for the addition of plugins to add or modify tools. The scripts can also directly interact with the objects to create naturalistic patterns or movements. After collecting the rendered scenes, I used Blender's built-in video editing workspace to output the animation. My second project was to write software that emulates a physical system's interface. The interface was to simulate a boat, ROV, and winch system. Simulations are a time and cost effective way to test complicated data and provide training for operators without having to use expensive hardware. We created the virtual controls with 3-D Blender models and 2-D graphics, and then add functionality in C# using the Unity game engine. The Unity engine provides several essential behaviors of a simulator, such as the start and update functions. A framework for Unity, which was developed in the lab, provided a way to place the different widgets on the virtual console dock and have them resize correctly based on the window dimensions.. My task in this project was to create the controls and visualizations for the data coming in from the simulator for the boat portion of the project. I wrote a class for each control window to handle the functionality of that widget. I implemented 11 widgets that make up the ship portion of the simulator. The members of the lab were each masters of their craft and I'm glad I had the opportunity to learn from them. I learned to plan strategically so I could finish this project on time. I allotted time for storyboarding, development, and refinement. In regards to animating I learned to use modifiers like lattice, boolean and build deformers. I also learned how to animate with drivers, how to use the dope sheet, and how to use the graph editor. In coding I learned to limit the chances for bugs by privatizing functions that should be exclusive to their class. I learned how to use the GIT repository to commit, stash and pull the latest build. I learned a bit of everything because I had the chance to see the entire application development process from the artwork, to the implementation.

Gordillo, Orlando Enrique↗

DOE OSTI2023

Water Network Tool for Resilience (WNTR)

The Water Network Tool for Resilience (WNTR) is an open source Python package designed to simulate and analyze resilience of water distribution networks. The United States Environmental Protection Agency, in partnership with Sandia National Laboratories, developed WNTR to integrate critical aspects of resilience modeling for water distribution networks into a single software framework. The software includes capability to: • Generate water network models • Modify network structure and operations • Assign fragility and survival curves to network components • Model disruptive events such as power outages, earthquakes, fires, pipe breaks, and contamination incidents • Model response and repair strategies • Simulate hydraulics and water quality • Evaluate resilience using a wide range of metrics • Integrate dependency with other critical infrastructure and supply chains • Analyze results and generate graphics SAND2019-450 M

Villa, Daniel↗

DOE OSTI2022

Inference-Engine v0.1.0

Given a pre-trained neural network, Inference-Engine performs maps network inputs to outputs by executing the forward pass through the provided network. Although the predominant programming language for machine-learning is Python, most high-performance computing (HPC) applications are written in Fortran, C, or C++. Inference-Engine aims to support HPC programs and is written in Fortran, a language with a large feature set supporting interoperability with C. This software exposes concurrency in a portable way by using standard language features that some modern Fortran compilers can exploit with various optimizations, including offloading computation to a Graphics Processing Unit (GPU). In particular, this software makes extensive use of Fortran's "do concurrent" parallel loop construct, implicitly parallel array statements, and pure procedures that can be invoked inside "do concurrent" blocks. Inference-Engine also supports dynamic choice of inference methods at runtime. Two current options include one method that uses Fortran's "dot_product" intrinsic function inside "do concurrent" blocks and another method that instead uses Fortran' "matmul" array intrinsic function. We plan to investigate automatic compiler offloading of "do concurrent" calculations to GPUs and compile-time substitution of optimized libraries such as the Basic Linear Algebra Library (BLAS) for "matmul" invocations. We also envision the potential for the choice of which method to use could happen at program launch based on in situ performance measurements on any given platform.

Rouson, Damian↗

DOE OSTI2024

guppy i : a code for reducing the storage requirements of cosmological simulations

ABSTRACT As cosmological simulations have grown in size, the permanent storage requirements of their particle data have also grown. Even modest simulations present a major logistical challenge for the groups which run these boxes and researchers without access to high performance computing facilities often need to restrict their analysis to lower quality data. In this paper, we present guppy, a compression algorithm and code base tailored to reduce the sizes of dark matter-only cosmological simulations by approximately an order of magnitude. guppy is a ‘lossy’ algorithm, meaning that it injects a small amount of controlled and uncorrelated noise into particle properties. We perform extensive tests on the impact that this noise has on the internal structure of dark matter haloes, and identify conservative accuracy limits which ensure that compression has no practical impact on single-snapshot halo properties, profiles, and abundances. We also release functional prototype libraries in C, Python, and Go for reading and creating guppy data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Analysis and Review of NASA Earth Science Metadata: How Automation Plays a Role

The Analysis and Review of the Common Metadata Repository (CMR ARC) Team reviews all EOSDIS metadata. The team’s objective is to achieve consistency, correctness, and completeness for all metadata records in the CMR, as well as improve the discoverability of NASA's Earth Science data within the CMR framework. This work is currently being completed at Marshall Space Flight Center. CMR makes a single discovery point possible for NASA's Earth Science data users. The CMR team, in collaboration with three other core metadata teams, contributes to the stewardship of NASA's Earth Science data through a process of continual curation and the ongoing development of the Unified Metadata Model (UMM). A key tool now used in the curation process, referred to as the NASA CMR Dashboard, is an online curation dashboard developed in collaboration with software development company, Element 84. This tool facilitates the review of Earth Science metadata records and subsequent stakeholder collaboration on the resolution of identified issues. A key capability of the new tool is a suite of automated compliance checks written in Python 3.6 that verify the integrity of various metadata elements across multiple standards.

Staton, Patrick↗

DOE OSTI2024

\texttt{qec\_code\_sim}: An open-source Python framework for estimating the effectiveness of quantum-error correcting codes on superconducting qubits

Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction through back-action. Quantum Error Correction (QEC) provides information about occurred errors without compromising the quantum state of the system. However, the implementation of QEC has proven to be challenging due to the current performance levels of qubits -- break-even requires fabrication and operation quality that is beyond the state-of-the-art. Understanding how qubit performance factors into the success of a QEC code is a valuable exercise for tracking progress towards fault-tolerant quantum computing. Here we present \texttt{qec\_code\_sim}, an open-source, lightweight Python framework for studying the performance of small quantum error correcting codes under the influence of a realistic error model appropriate for superconducting transmon qubits, with the goal of enabling useful hardware studies and experiments. \texttt{qec\_code\_sim} requires minimal software dependencies and prioritizes ease of use, ease of change, and pedagogy over execution speed. As such, it is a tool well-suited to small teams studying systems on the order of one dozen qubits.

Lopez, Santiago↗