A scripting interface for GSAS-II

被引：24

作者：

O'Donnell, Jackson H. ^{[1
,2
]}

Von Dreele, Robert B. ^{[3
]}

Chan, Maria K. Y. ^{[2
]}

Toby, Brian H. ^{[3
]}

机构：

[1] Univ Chicago, Dept Phys, Chicago, IL 60637 USA

[2] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

[3] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2018年 / 51卷

关键词：

crystallographic fitting; Rietveld analysis; GSAS-II; !text type='Python']Python[!/text; X-ray diffraction; neutron diffraction; powder diffraction;

D O I：

10.1107/S1600576718008075

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 high-performance computing environment; near ideal speedup is seen with up to 240 simultaneous processes.

引用

页码：1244 / 1250

页数：7

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