refinements for high throughput powder diffraction

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 capable of processing large numbers of data-sets with minimal effort. The new software currently uses con- ventional Rietveld refinement engines, automating GSAS and FullProf refinements. However, as well as automating and extending many tasks associated with these pro- grams, 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.