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A scripting interface for GSAS‐II
Author(s) -
O'Donnell Jackson H.,
Von Dreele Robert B.,
Chan Maria K. Y.,
Toby Brian H.
Publication year - 2018
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576718008075
Subject(s) - python (programming language) , computer science , scripting language , graphical user interface , extensibility , speedup , computational science , suite , interface (matter) , programming language , parallel computing , bubble , maximum bubble pressure method , archaeology , history
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. This allows parallelization in a high‐performance computing environment; near ideal speedup is seen with up to 240 simultaneous processes.