PowderLine: a programmatic powder diffraction analysis application

Abstract

Whole-pattern fitting methods, such as Rietveld refinement, excel at extracting detailed structural, chemical, and microstructural information from powder diffraction data. Obtaining reliable results requires both considerable expertise and software-specific knowledge, and applying these methods at scale typically relies on custom scripts written for each application. High-throughput experiments and autonomous self-driving laboratories increasingly utilize powder diffraction analysis to proceed programmatically and to return structured, machine-readable results. Here, we introduce PowderLine, a Python application that encapsulates a complete refinement into a single declarative recipe, validates that recipe against a versioned schema, and executes it through refinement software to return structured results. The refinement recipe is an all-inclusive, machine-readable and -writable description of either Rietveld or single peak analysis that users, scripts, and automated agents can specify and run in the same way. As a result of PowderLine's composability, it naturally fits into interactive, scripted, and autonomous workflows alike.