AiiDA tutorial — May 2017

from 29 to May 31 2017 at EPFL, Lausanne

A MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA will be held on May 29 to 31, 2017 at EPFL (Lausanne, Switzerland).

Registration is still open (even if financial support might not be granted anymore). Please fill in this form; you will receive a confirmation email within a few days/weeks if there are more places available and you can be accepted. In case of doubts, please contact the organisers.

The tutorial is targeted at about 50 students, postdocs and researchers interested in applying high-throughput computations in their research, and in particular to those interested in learning how to use the AiiDA platform.

Programme and location

The programme includes a tutorial on the AiiDA code, and four invited highlight talks from experts in the field of high-throughput computations:

  • Prof. Thomas Bligaard (Stanford University, USA)
  • Prof. Marco Fornari (Central Michigan University, USA)
  • Prof. Chris J. Pickard (Univ. of Cambridge, UK)
  • Prof. Stefano Sanvito (Trinity College Dublin, IRL)

The programme is available at the bottom of this page.

The tutorial will take place at EPFL, in Lausanne, Switzerland. It will start on Monday May 29, 2017 (at 9:00 AM) and will finish on Wednesday May 31, 2017 (at 6:00 PM).

Important: requirements for the acceptance

The following requirements must be met by the applicants:

  • participation to the full tutorial (from Monday morning to Wednesday afternoon);
  • knowledge of python;
  • knowledge of linux and familiarity with the use of a job scheduler (slurm, torque, pbspro, sge, ...);
  • additional requirements and needed information can be found on the registration page.

Registration

Registration is still open (even if financial support might not be granted anymore). Please fill in this form; you will receive a confirmation email within a few days/weeks if there are more places available and you can be accepted. In case of doubts, please contact the organisers.

We can provide financial support for the lodging expenses of a limited number of accepted participants. All other expenses (travel, food, ...) must be covered by the participants themselves. Additional participants can be accepted up to the room capacity (~50 people), but their expenses will not be covered. Information on acceptance will be sent by email to all applicants.

In case you have additional questions, please write to:

The tutorial organizers, Giovanni Pizzi (EPFL, Lausanne, CH), Fernando Gargiulo (EPFL, Lausanne, CH), Andrea Ferretti (CNR, Istituto Nanoscienze, IT), and Jens Broeder (IAS, Forschungszentrum Juelich, DE) acknowledge funding from MARVEL, MaX and Psi-k.

Contents of the tutorial

— Introduction to high-throughput computations and to AiiDA

— Highlight talks by four experts in the field of high-throughput computations. See list of invited speakers above

— Hands-on tutorials with AiiDA

  • database-backed scientific computing: Advantages of having a database, browsing in a database graph
  • automatic storage and submission of calculations: Submitting calculations, using the Quantum ESPRESSO plugin, debugging calculation errors, crashes and warnings
  • high-throughput analysis: querying a database of high-throughput simulations, extracting relevant physical information and their data analysis.
  • automated workflows: provenance in simulations, how to use and write workflows in AiiDA; advanced workflow examples.
  • plugin development guidelines and tutorial.
  • installation of AiiDA

— Open-mic sessions and discussions on use-cases of participants

— Poster session by participants.

AiiDA Tutorial 2016 participants - group picture
AiiDA Tutorial 2016 - presentation
AiiDA Tutorial 2016 - Q&A