Coordinates

When May 21st, 2019 (9:00) until May 24th, 2019 (13:00)

Where EPFL, Lausanne, Switzerland

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including 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.

• The first day will serve as an introduction to AiiDA for novices,  and is designed to be skipped by participants with previous AiiDA experience (as determined by an online questionnaire during registration).
  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).
• The remaining 2.5 days will include the highlight talks by the invited speakers as well as in-depth tutorials on writing AiiDA workflows, given by the organizers and six core developers of AiiDA. An online questionnaire will determine the ab initio codes used by participants, and we aim to cover 3 popular codes with explicit examples.
  On the third day, participants will have the choice to either explore advanced aspects of workflow management or to focus on designing a new AiiDA plugin.

For more information and registration, please head over to the tutorial web site.

Funding

We are very grateful to our sponsors for helping to make this event possible:

• The Psi-k network for funding
• EPFL for hosting the event an for providing administrative support
• The MARVEL National Centre of Competence in Research for funding
• The MaX European Centre of Excellence for funding
• The swissuniversities P-5 project "Materials Cloud" for funding