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Title: A scripting interface for GSAS-II

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.

Authors:
 [1];  [2]; ORCiD logo [2];  [2]
  1. Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1465500
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 51; Journal Issue: 4; Journal ID: ISSN 1600-5767
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION; Crystallographic Fitting; GSAS-II; Python; Rietveld Analysis; neutron diffraction; powder diffraction; x-ray diffraction

Citation Formats

O'Donnell, Jackson H., Von Dreele, Robert B., Chan, Maria K. Y., and Toby, Brian H. A scripting interface for GSAS-II. United States: N. p., 2018. Web. doi:10.1107/S1600576718008075.
O'Donnell, Jackson H., Von Dreele, Robert B., Chan, Maria K. Y., & Toby, Brian H. A scripting interface for GSAS-II. United States. doi:10.1107/S1600576718008075.
O'Donnell, Jackson H., Von Dreele, Robert B., Chan, Maria K. Y., and Toby, Brian H. Mon . "A scripting interface for GSAS-II". United States. doi:10.1107/S1600576718008075. https://www.osti.gov/servlets/purl/1465500.
@article{osti_1465500,
title = {A scripting interface for GSAS-II},
author = {O'Donnell, Jackson H. and Von Dreele, Robert B. and Chan, Maria K. Y. and Toby, Brian H.},
abstractNote = {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.},
doi = {10.1107/S1600576718008075},
journal = {Journal of Applied Crystallography (Online)},
number = 4,
volume = 51,
place = {United States},
year = {2018},
month = {7}
}

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