Martin Uhrin from École Polytechnique Fédérale de Lausanne will be giving a Materials Modelling Seminar about workflows and provenance tracking when dealing with large numbers of calculations for materials discovery.

Abstract: 

The last decade has seen a shift in computational materials science towards cementing high-throughput approaches as a cornerstone of materials discovery and understanding.  This has necessitated the development of new tools to enable researchers to make the shift from running individual calculations to thousands, if not millions, in a reliable, intuitive and reproducible way.  AiiDA is a python platform that enables domain experts to encode their scientific expertise in highly customisable workflows that are easy to write, debug and share ensuring that such expertise is retained and can be built upon.  Meanwhile a database backend is used to automatically store the full provenance as a graph of inputs, calculations and corresponding outputs, allowing the user to see exactly where any result came from, or continue to work from any intermediate step. I will give a live demo of writing and running AiiDA workflows in ipython notebooks and highlight the many advantages over the more traditional, 'throwaway script', way of working.