SrRietveld: a program for automating Rietveld refinements for high‐throughput powder diffraction studies. (18th January 2013)

• Record Type: Journal Article
• Authors: Tian, P.; Zhou, W.; Liu, J.; Shang, Y.; Farrow, C. L.; Juhás, P.; Billinge, S. J. L.
• Is Part Of: Journal of applied crystallography. Volume 46:Part 1(2013:Feb.)
• Page Start: 255
• Page End: 258
• Publication Date: 2013-01-18
• Subjects: Rietveld refinement -- SrRietveld -- computer programs; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S0021889812045967
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : 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.