A scripting interface for GSAS-II

Jackson H. O’Donnell, Robert B. Von Dreele, Maria K.Y. Chan, Brian H. Toby*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

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. This allows parallelization in a highperformance computing environment; near ideal speedup is seen with up to 240 simultaneous processes.

Original languageEnglish (US)
Pages (from-to)1244-1250
Number of pages7
JournalJournal of Applied Crystallography
Volume51
DOIs
StatePublished - 2018

Keywords

  • Crystallographic fitting
  • GSAS-II
  • Neutron diffraction
  • Powder diffraction
  • Python
  • Rietveld analysis
  • X-ray diffraction

ASJC Scopus subject areas

  • General Biochemistry, Genetics and Molecular Biology

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