The goal of this 4 day-tutorial is to help students and researchers from the field of computational materials science get started with writing reproducible workflows. They will be introduced by experts in the field (including the developers of the code) to the use of AiiDA, a state-of-the-art framework for provenance tracking and workflow management designed to support high-throughput research, and will gain in-depth hands-on experience using a tool that they can directly apply to their own research. Participation both from academia and from industry is encouraged.

The AiiDA framework is a tool for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 30 materials science codes (see plugin registry), including (among others) to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

Talks will be pre-recorded and made available to participants before the event, and hands-on tutorials will be held via Zoom. In order to avoid losing time on installation issues, participants will have the option to connect to virtual machines preconfigured with AiiDA (or to come with AiiDA already installed on their laptop via the Quantum Mobile virtual machine).

The event will mostly focus on in-depth tutorials on using AiiDA and on writing workflows. It will also include some talks on how AiiDA has been already used in production, given by the organisers and the core developers of AiiDA; on advanced aspects of workflow management; on designing and writing new AiiDA plugins; and on research data management (RDM) and how to write data management plans (DMPs), especially when using AiiDA and the Materials Cloud.

Speakers & organisers

The tutorial is organised by Chris Sewell (EPFL, CH), Marnik Bercx (EPFL, CH) and Giovanni Pizzi (EPFL, CH).

Tutorial lectures and assistance during hands-on session will be provided by the organisers and a team of core AiiDA developers: Sebastiaan Huber, Leopold Talirz, Yakutovich Aliaksandr, Casper Andersen and Francisco Ramirez.

For general information concerning the tutorial you can contact Chris (christopher.sewell@epfl.ch) or Marnik (marnik.bercx@epfl.ch).

More info here