Materials Modelling Seminar
Martin Uhrin, EPFL, Switzerland
Monday 6th Nov, 11:00
Armourers and Brasiers' room (5_008, Large), Department of Materials Science & Metallurgy
Title: Workflows and provenance tracking for high-throughput 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.