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SrRietveld : a program for automating Rietveld refinements for high‐throughput powder diffraction studies
Author(s) -
Tian P.,
Zhou W.,
Liu J.,
Shang Y.,
Farrow C. L.,
Juhás P.,
Billinge S. J. L.
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889812045967
Subject(s) - python (programming language) , computer science , software , rietveld refinement , computational science , throughput , programming language , computer graphics (images) , engineering drawing , software engineering , diffraction , operating system , engineering , physics , wireless , optics
SrRietveld is a highly automated software toolkit for Rietveld refinement. Compared to traditional refinement programs, it is more efficient to use and easier to learn. It is designed for modern high‐throughput diffractometers and is capable of processing large numbers of data sets with minimal effort. The software currently uses conventional Rietveld refinement engines, automating GSAS and FullProf refinements. However, as well as automating and extending many tasks associated with these programs, it is designed in a flexible and extensible way so that in the future these engines can be replaced with new refinement engines as they become available. SrRietveld is an open‐source software package developed in Python.