Marnik Bercx
I obtained my M. Sc. with a major in nanophysics from the University of Antwerp in 2015 and continued at the same institution as a Doctoral Candidate under the supervision of Prof. Lamoen. Since obtaining my PhD with distinction in 2020, I have first worked as a postdoctoral researcher in the THEOS group of Prof. Marzari at EPFL, and since September 2023, I have worked in the group of Giovanni Pizzi at the Paul Scherrer Institute.
My main interests include designing materials - especially in superconductors, batteries, and solar cells - using quantum simulations run by automated high-throughput workflows. Much of my recent work has focused on developing open-source tools to facilitate fully reproducible and shareable workflows and improve their robustness in the Quantum ESPRESSO plugin for AiiDA. In addition to software development, I'm also involved in managing and running large-scale HTC projects for generating databases of materials properties.
Paul Scherrer Institute
Homepage – Git*hub|lab –Session
AiiDA is a workflow manager with a strong focus on reproducibility through automated data provenance. In this talk we discuss what it means to have full “data provenance” for scientific workflows, the advantages it offers, but also the challenges it represents for new users and how we deal with them.