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) |
|---|---|
| Pages (from-to) | 1244-1250 |
| Number of pages | 7 |
| Journal | Journal of Applied Crystallography |
| Volume | 51 |
| DOIs | |
| State | Published - 2018 |
Funding
This material is based upon work supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the US Department of Energy (DOE) under contract No. DE-AC02-06CH11357. This contract also supported use of the Advanced Photon Source and the Center for Nanoscale Materials, Office of Science User Facilities, operated for the DOE by Argonne National Laboratory. Use of the National Energy Research Scientific Computing Center (NERSC) Office of Science User Facility was supported by DOE contract No. DE-AC02-05CH11231.
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