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 language | English (US) |
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Pages (from-to) | 1244-1250 |
Number of pages | 7 |
Journal | Journal of Applied Crystallography |
Volume | 51 |
DOIs | |
State | Published - 2018 |
Externally published | Yes |
Keywords
- Crystallographic fitting
- GSAS-II
- Neutron diffraction
- Powder diffraction
- Python
- Rietveld analysis
- X-ray diffraction
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)