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DOE OSTI · 1465500

A scripting interface for GSAS-II

O'Donnell, Jackson H.·Von Dreele, Robert B.·Chan, Maria K. Y.·Toby, Brian H.
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Abstract

The GSAS-II suite is a complete crystallographic analysis package for all types of X-ray and neutron diffraction data, suited for fitting models ranging from simple materials to proteins, and designed around an integrated graphical user interface. This article describes a new module within GSAS-II , GSASIIscript­able , which provides access to the GSAS-II data structures and an extensible mechanism to run a significant fraction of GSAS-II functionality, particularly for powder diffraction applications, from within Python scripts or directly from commands in a shell/batch script. In conclusion, this allows parallelization in a high-performance computing environment; near ideal speedup is seen with up to 240 simultaneous processes.

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47 OTHER INSTRUMENTATIONCrystallographic FittingGSAS-IIPythonRietveld Analysisneutron diffractionpowder diffractionx-ray diffraction

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BibTeXRIS

O'Donnell, Jackson H., Von Dreele, Robert B., Chan, Maria K. Y., Toby, Brian H.. 2018-07-23. A scripting interface for GSAS-II. https://doi.org/10.1107/s1600576718008075

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