A scripting interface for GSAS-II

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

doi:10.1107/S1600576718008075

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 journal › Article › peer-review

11 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 language	English (US)
Pages (from-to)	1244-1250
Number of pages	7
Journal	Journal of Applied Crystallography
Volume	51
DOIs	https://doi.org/10.1107/S1600576718008075
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)

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

keywords = "Crystallographic fitting, GSAS-II, Neutron diffraction, Powder diffraction, Python, Rietveld analysis, X-ray diffraction",

author = "O{\textquoteright}Donnell, {Jackson H.} and {Von Dreele}, {Robert B.} and Chan, {Maria K.Y.} and Toby, {Brian H.}",

note = "Funding Information: 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. Publisher Copyright: {\textcopyright} 2018 International Union of Crystallography.",

year = "2018",

doi = "10.1107/S1600576718008075",

language = "English (US)",

volume = "51",

pages = "1244--1250",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "International Union of Crystallography",

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TY - JOUR

T1 - A scripting interface for GSAS-II

AU - O’Donnell, Jackson H.

AU - Von Dreele, Robert B.

AU - Chan, Maria K.Y.

AU - Toby, Brian H.

N1 - Funding Information: 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. Publisher Copyright: © 2018 International Union of Crystallography.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - Crystallographic fitting

KW - GSAS-II

KW - Neutron diffraction

KW - Powder diffraction

KW - Python

KW - Rietveld analysis

KW - X-ray diffraction

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JO - Journal of Applied Crystallography

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A scripting interface for GSAS-II

Abstract

Keywords

ASJC Scopus subject areas

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