SrRietveld: A program for automating Rietveld refinements for high throughput powder diffraction studies

TL;DR

SrRietveld is an open-source Python software toolkit that automates Rietveld refinement processes, making high throughput powder diffraction data analysis more efficient, user-friendly, and adaptable for future refinement engines.

Contribution

It introduces a flexible, extensible, and automated software package for Rietveld refinement tailored for high throughput powder diffraction studies.

Findings

Automates GSAS and FullProf refinements.

Reduces effort in processing large datasets.

Designed for easy extension and future updates.

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 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.