Results for “python” — Page 22

NASA NTRSDate not supplied

SAGE III/ISS Rapid Data Analysis Through Dashboarding with Jupyter Notebooks

Spaceborne remote sensing observations of Earth’s atmosphere produce significant quantities of data over the life of each mission. In the case of the Stratospheric Aerosol and Gas Experiment III on the International Space Station (SAGE III/ISS) nearly four years of vertical profiles of atmospheric ozone, water vapor, and nitrogen dioxide concentrations as well as aerosol extinction coefficients have been released. The dichotomy of the desire for both long-term trends in the atmospheric state alongside the assessment of short-term impacts of major disruptive events such as volcanic eruptions and pyrocumulus injections requires agile tools to handle these cases in near real-time as new data are produced. The analysis landscape is further complicated by the desire to compare results between the numerous contemporary observations available for a given dataset. The SAGE III/ISS team has developed a suite of tools leveraging modern web-based frameworks allowing members to interact with a dashboard-style interface to load the data record, assess new profiles as they are generated and in ensemble, compare between species, and additionally add in measurements observed by other platforms as necessary. Leveraging a commonly packaged data format of NetCDF alongside the Python Jupyter Notebook framework, the data can be served to interested parties from an analysis server while still runnable on personal systems if required. This presentation illustrates the ecosystem developed by the SAGE III/ISS team, the applicability to measurements made by any limb-observing platform, and the benefit to transforming routine analyses into readily accessible dynamic plots. Frameworks currently exist at larger scales with projects such as GIOVANNI, and this illustration seeks to show that similar frameworks are accessible and possible within the local research environment while simultaneously unloading human processing cycles for more specialized analysis tasks.

Dashboarding↗

NASA NTRSDate not supplied

The Satellite Flythrough and Reconstruction Softwares at CCMC

The next-generation of model data visualization to be offered at the Community Coordinated Modeling Center (CCMC) will be based on Kamodo, an open source python package. To increase the usefulness of our services, we are also developing new capabilities based on this software, called the satellite flythrough and the reconstruction tools, to be offered both as packages for offline analysis and through an online interface (coming soon). The satellite flythrough software ‘flies’ a satellite trajectory, whether real or imaginary, through either model data hosted at CCMC or on a personal machine. This service greatly simplifies the complexity of users’ access to model data, abstracting away the time-consuming details of model data formats and interpolation. We demonstrate execution times of a few seconds to a few minutes for several example flythroughs of a trajectory stretching over a few days, depending on the parameters chosen. We also demonstrate a reconstruction tool built on top of the satellite flythrough software, for use with mission planning and model-data comparisons. This tool, based on reconstructions provided for the GDC Science and Technology Definition Team, converts multiple, simultaneous satellite flythroughs into two-dimensional reconstructions. The reconstruction tool provides a software capability for satellite constellations to determine how many satellites are needed and in what configuration to resolve the desired features in the model data. Both tools are currently available through GitHub for a selection of CCMC-hosted ITM models. Finally, we present initial results from work in progress and plans for future work, including an expansion of the reconstruction tool to provide 3D reconstruction capabilities and a line-of-sight calculation tool.

software, python↗

NASA NTRS2021

PyHC Integration Strategy Workshop Report

We present a report on the 2021 PyHC (Python in Heliophysics Community) virtual workshop held August 30-31st, 2021. This workshop pulled together leading developers in PyHC to discuss how the community could improve integration between PyHC projects by uncovering high-value shared (or "key") challenges and suggested possible solutions to these challenges. The results of the workshop show that there are many potential concrete actions which could be taken to improve PyHC software and their associated projects. Key challenges may be grouped into items which involve sustaining/improving/expanding the community, improving information dissemination and undertaking technical goals to better integrate and coalesce projects. Suggested solutions to challenges ranged from smaller and/or straight forward efforts to more detailed, long-term solutions.

Heliophysics↗

NASA NTRSDate not supplied

Kamodo’s Satellite Constellation Mission Planning Tool

Kamodo provides a functional model-agnostic interface to a growing collection of Heliophysics model outputs. The CCMC, in collaboration with the Geospace Dynamics Constellation Science Team, has recently developed Kamodo’s satellite constellation mission planning tool to perform reconstructions in any pair of dimensions, including time. The ‘reconstruction’ tool enables users to fly any 4-dimensional grid of satellites through a given model data set, reconstructing what the given constellation would observe during the mission. This capability facilitates determination of what satellite configuration is best for a given science question, even allowing comparison across multiple models. This tool, written in Python, is built upon Kamodo’s flythrough tool, which in turn depends on a growing network of model-specific interfaces. Since each model interface is designed with model-agnostic syntax, the flythrough tool and the satellite constellation mission planning tool also feature model-agnostic syntax. In this work, we will describe the basic analysis choices available in the tool and provide a variety of sample workflows. The tool is freely available at https://github.com/nasa/Kamodo for the public. We invite the community to use the reconstruction tool and adapt the provided workflows for their mission planning, and to contribute their own workflows to share with others.

software↗

NASA NTRSDate not supplied

Using Kamodo for CCMC ITM Output and Beyond

Kamodo is an official NASA open source python software package that functionalizes diverse datasets from models and observations in a consistent way, enabling advanced scientific analysis and visualization with simplistic syntax. Here we demonstrate this ability using several ITM models available through the Community Coordinated Modeling Center (CCMC). Users can now interact directly with model outputs, and satellites can be virtually flown through model output to allow many types of model/model and data/model comparisons. We will also provide information about significant updates and improvements to Kamodo and future plans.

Open Source Software↗

NASA NTRS2022

Kamodo’s Model-Agnostic Satellite Flythrough: Lowering the Utilization Barrier for Heliophysics Model Outputs

Heliophysics model outputs are increasingly accessible, but typically are not usable by the majority of the community unless directly collaborating with the relevant model developers. Prohibitive factors include complex file output formats, cryptic metadata, unspecified and often customized coordinate systems, and non-linear coordinate grids. Some pockets of progress exist, giving interfaces to various simulation outputs, but only for a small set of outputs and typically not with open-source, freely available packages. Additionally, the increasing array of tools built upon these sporadic interfaces are typically model-specific. We present Kamodo’s model-agnostic satellite flythrough capabilities as the solution to the utilization barrier for heliophysics model outputs. Developed at the Community Coordinated Modeling Center, these flythrough capabilities are built in Python upon a network of model-agnostic interfaces developed in collaboration with model developers, providing interpolation results the community can trust. Kamodo’s flythrough capabilities present the user with a growing variety of flythrough tools based upon a rapidly expanding library of heliophysics model outputs in several domains, currently including a variety of Ionosphere-Thermosphere-Mesosphere and global magnetosphere model outputs. Each capability is designed to be easily accessible via simplistic model-agnostic syntax, with the entire package freely available in the cloud on Github. Here, we describe the tools developed, include several sample applications for common science questions, demonstrate interoperability with selected packages, and summarize ongoing developments.

Software↗

NASA NTRSDate not supplied

SM25C-2002: Kamodo’s Satellite Constellation Mission Planning Tool

Kamodo provides a functional model-agnostic interface to a growing collection of Heliophysics model outputs. The CCMC, in collaboration with the Geospace Dynamics Constellation Science Team, has recently developed Kamodo’s satellite constellation mission planning tool to perform reconstructions in any pair of dimensions, including time. The ‘reconstruction’ tool enables users to fly any 4-dimensional grid of satellites through a given model data set, reconstructing what the given constellation would observe during the mission. This capability facilitates determination of what satellite configuration is best for a given science question, even allowing comparison across multiple models. This tool, written in Python, is built upon Kamodo’s flythrough tool, which in turn depends on a growing network of model-specific interfaces. Since each model interface is designed with model-agnostic syntax, the flythrough tool and the satellite constellation mission planning tool also feature model-agnostic syntax. In this work, we will describe the basic analysis choices available in the tool and provide a variety of sample workflows. The tool is freely available at https://github.com/nasa/Kamodo for the public. We invite the community to use the reconstruction tool and adapt the provided workflows for their mission planning, and to contribute their own workflows to share with others.

python↗

NASA NTRSDate not supplied

Parahydrogen Properties Version 05 Database Release for Nuclear Thermal Propulsion Applications

Consistent modeling assumptions across any large project are crucial to minimize errors between different approaches. Use of consistent material and fluid properties across a large project supports consistent interpretation and application within modeling and simulation results as well as their relevancy to operational systems. NASA’s Space Nuclear Propulsion program dedicates extensive resources towards establishing consistent and, to the extent possible, accurate property databases for its internal staff and all external partners. This work highlights the extensive research performed to modernize the fluid property database of hydrogen which is the leading propellant option for in-space nuclear propelled spacecraft. Specifically, the parahydrogen spin state is of interest since the propellant is stored in a near normal boiling point liquid state which results in it consisting almost entirely of the parahydrogen spin isomer. This database tool has taken recent NASA work and modernized it into a python-based package for easy usage across all modeling entities. The package allows users to provide temperature and pressure pairs along with their desired output properties to yield results accounting for both real-gas and equilibrium dissociation effects while also sharing the default thermodynamic reference state provided by the National Institute of Standards and Technology (NIST) Standard Database 23. The suite also includes advanced capabilities to increase usability, such as on-the-fly interpolation and multidimensional plotting.

Nuclear Thermal Propulsion↗

NASA NTRSDate not supplied

An Open-Source Numerical Model for Mitigating Refractory Alloy Hot Cracking Susceptibility

Refractory alloys are susceptible to solidification cracking during welding and 3D printing. Composition control is an effective method of controlling solidification cracking. This work evaluates the effect of compositional variation in refractory metal systems on a computed solidification cracking susceptibility. A numerical model has been developed using Python code and open-source CALPHAD software to calculate Kou’s crack susceptibility index. The model is validated against past weldability studies performed on several refractory alloy systems. The approach is extended towards the development of new alloys with improved 3D printability and weldability and is shown to have utility in defining compositional limits for existing alloys and feedstocks. Furthermore, the model will aid in determining process controls for powder reuse and recycling.

pycalphad↗

NASA NTRSDate not supplied

Parahydrogen Properties Version 05 Database Release for NTP Applications

Consistent modeling assumptions across any large project are crucial to minimize errors between different approaches. Use of consistent material and fluid properties across a large project supports consistent interpretation and application within modeling and simulation results as well as their relevancy to operational systems. NASA’s Space Nuclear Propulsion program dedicates extensive resources towards establishing consistent and, to the extent possible, accurate property databases for its internal staff and all external partners. This work highlights the extensive research performed to modernize the fluid property database of hydrogen which is the leading propellant option for in-space nuclear propelled spacecraft. Specifically, the parahydrogen spin state is of interest since the propellant is stored in a near normal boiling point liquid state which results in it consisting almost entirely of the parahydrogen spin isomer. This database tool has taken recent NASA work and modernized it into a python-based package for easy usage across all modeling entities. The package allows users to provide temperature and pressure pairs along with their desired output properties to yield results accounting for both real-gas and equilibrium dissociation effects while also sharing the default thermodynamic reference state provided by the National Institute of Standards and Technology (NIST) Standard Database 23. The suite also includes advanced capabilities to increase usability, such as on-the-fly interpolation and multidimensional plotting.

Nuclear Thermal Propulsion↗

NASA NTRSDate not supplied

A Workflow to Rapidly Interrogate Multiscale Model Simulation Results Across Multiple Length Scales

Many tools can be used to visualize field and state variables for a single scale analysis so that the influence of relevant mechanisms can be evaluated. Finite element software is often utilized to simulate a unit cell of a material and visualize results at that scale. Material properties can be homogenized from individual constituents and local deformation, damage, and failure mechanisms can be evaluated within the unit cell due to globally applied boundary conditions. Such solutions can produce satisfactory results if a user is only interested in analyzing a single scale. But materials in general contain features across multiple length scales, and assumptions must be made when attempting to account for lower length scale phenomena within a higher length scale model. Multiscale modeling is an attractive means to model materials because detailed material responses can be tracked across multiple disparate length scales while reducing the amount of required assumptions. However, as the complexity of these models increases, a large amount of data can be produced, and data traceability can become increasingly more difficult. Field and state variables, which are naturally dependent on spatial position, may themselves be calculated from one or more lower length scale unit cell models each with their own appropriate field and state variables. The NASA Multiscale Analysis Tool (NASMAT) is one software that can be used to perform a multiscale analysis efficiently and output requested data at all length scales in the analysis. A companion open-source Python software, NASMAT PrePost, can be used to visualize NASMAT model results and rapidly interrogate multiscale data across multiple length scales. This presentation will demonstrate some of the key features of NASMAT PrePost on two multiscale problems by quickly displaying and demonstrating connectivity among multiscale results from large datasets.

Python↗

DOE OSTI2024

Probabilistic Analysis of Uncertainty in ATRC Flux Profiles

ATRC is a replica of the larger ATR design and is used to conduct research and obtain data such as flux measurements, excess reactivity, and loading requirements before being loaded into ATR. One method for determining the impact an experiment will have at ATR is by looking at the axial flux profile along the fuel rod in the corresponding ATRC experiment; however, flux wand measurements includes large amounts of variation which makes drawing conclusions from the data difficult. This poster describes a definitive method to propagate the uncertainty from ATRC measurements using Python code.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Low-Temperature Geothermal Play Fairway Analysis for the Denver Basin: Preprint

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.

Denver Basin↗

DOE OSTI2025

Low-Temperature Geothermal Play Fairway Analysis for the Denver Basin

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, 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 C, e.g., 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 C). Workflows, relevant datasets, a new Python library, and 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.

combined heat and power↗

DOE OSTI2024

BAD2matrix: Phylogenomic matrix concatenation, indel coding, and more

Common steps in phylogenomic matrix production include biological sequence concatenation, morphological data concatenation, insertion/deletion (indel) coding, gene content (presence/absence) coding, removing uninformative characters for parsimony analysis, recording with reduced amino acid alphabets, and occupancy filtering. Existing software does not accomplish these tasks on a phylogenomic scale using a single program. BAD2matrix is a Python script that performs the above-mentioned steps in phylogenomic matrix construction for DNA or amino acid sequences as well as morphological data. The script works in UNIX-like environments (e.g., LINUX, MacOS, Windows Subsystem for LINUX).

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗

DOE OSTI2026

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

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

Schuhl, Haley [Donald Danforth Plant Science Cente↗

DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗