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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

SimpleMass (Version 2.0.1 Report)

SimpleMass v2 is an updated GUI version of the SimpleMass Excel spreadsheet. It was developed using Python 3.7 and wxPython, a cross-platform GUI toolkit. The program was developed on Windows 10 and tested on macOS Catalina. In theory, the program should work on Linux based operating systems such as Ubuntu, but this has not been tested. Executable versions of the code were built using PyInstaller. The version described in this report is an alpha version that is still in development. It has only been tested by the developer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping

One of the goals in developing GSAS-II was to expand from the capabilities of the original General Structure Analysis System (GSAS) which largely encompassed just structure refinement and post refinement analysis. GSAS-II has been written almost entirely in Python loaded with graphics, GUI and mathematical packages (matplotlib, pyOpenGL, wxpython, numpy and scipy). Thus, GSAS-II has a fully developed modern GUI as well as extensive graphical display of data and results. However, the structure and operation of Python has required new approaches to many of the algorithms used in crystal structure analysis. The extensions beyond GSAS include image calibration/integration as well as peak fitting and unit cell indexing for powder data which are precursors for structure solution. Structure solution within GSAS-II begins with either Pawley or LeBail extracted structure factors from powder data or those measured in a single crystal experiment. Both charge flipping and Monte Carlo-Simulated Annealing techniques are available; the former can be applied to (3+1) incommensurate structures as well as conventional 3D structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

πScope: Python based scientific workbench with MDSplus data visualization tool

In this work, a newly developed python based scientific data analysis and visualization tool, πScope (http://piscope.psfc.mit.edu), is reported. The primary motivation is 1) to provide an updated tool to browse the MDSplus data beyond existing dwscope/jScope and 2) to realize a universal foundation to construct interface tools to perform computer modeling from experimental data. To visualize MDSplus data, πScope has many features including overplotting different signals and discharges, generating various plot types (line, contour, image, etc.), performing in-panel data analysis using python scripts, and producing publication quality graphics. The logic to generate multi-panel plots is designed to be backward compatible with dwscope, enabling smooth migration for users. πScope uses multi-threading in data loading, and is easy to modify and expand due to its object-oriented design. Furthermore, A user can access the data structure both from a GUI and a script, enabling relatively complex data analysis workflow built quickly on πScope.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗