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).

AiiDA Tutorial 2016 - Q&A

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:

  • Dr. 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)

Abstracts of the four talks can be found here.

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).

Programme Day 1 (Mon)
Morning
● 9:00 - 9:30 Registration (MED 2 1522)
● 9:30 - 9:50 Introduction by the organizers ( MED 2 1522)
● 9:50 - 10:30 Introductory talk on high-throughput computations and AiiDA
(MED 2 1522)
● 10:30 - 11:00 Coffee break (MED 0 hall)
● 11:00 - 12:30 Hands-on tutorial on database-backed scientific computing. Topics: Advantages of having a database, browsing in a database graph
(MED 2 1522)
● Lunch

Afternoon
● 14:15 - 16:00 Hands-on tutorial on automatic storage and submission of
calculations. Topics: Submitting calculations, using the Quantum ESPRESSO plugin, debugging calculation errors, crashes and warnings (MED 2 1522)
● 16:00 - 16:30 Coffee break (MED 0 hall)
● 16:30 - 17:30 Highlight talk by Prof. Thomas Bligaard (45 minutes + 15
minutes for questions)
(MED 0 1418)
● 17:30 - 18:30 Hands-on tutorial (continued) ( MED 2 1522)
● 18:30 - 19:00 Setup of posters ( MED 0 hall)

Evening
● 19:00-21:00 Poster session by the participants; standing buffet dinner. (MED 0 hall)

Programme Day 2 (Tue)
Morning
● 9:00 - 9:30 Opening session to discuss questions and problems faced on day 1 during the hands-on session (MED 0 1418)
● 9:30 - 10:30 Highlight talk by Stefano Sanvito (45 minutes + 15 minutes for
questions)
(MED 0 1418)
● 10:30 - 11:00 Coffee break (MED 0 hall)
● 11:00 - 12:30 Hands-on tutorial on high-throughput analysis. Topics: querying a database of high-throughput simulations, extracting relevant physical information and their data analysis (MED 2 1522)
● Lunch

Afternoon
● 13:45 - 15:00 Hands-on tutorial (QueryBuilder continued) (MED 2 1522)
● 15:00 - 15:15 Move into seminar room (GR A3 32)
● 15:15 - 15:45 Open-mic session (GR A3 32)
● 15:45 - 16:45 Highlight talk by Chris Pickard (45 minutes + 15 minutes question) (GR A3 32)
● 16:45 - 17:15 Coffee break (MED 0 hall)
● 17:15 - 18:45 Hands-on tutorial on automated workflows. Topics: Provenance in simulations: theory and practice; how to use and write workflows (MED 2 1522)

Evening
● 19:30-22:00 Social dinner for all participants (Restaurant Le Débarcadère)

Programme Day 3 (Wed)
Morning
● 9:00 - 10:30 Hands-on session on automated workflows. Topics: workflows in AiiDA - WorkChains (MED 2 1522)
● 10:30 - 11:00 Coffee break (MED 0 hall)
● 11:00 - 13:00 Hands-on session on automated workflows. Topics: workflows in AiiDA - WorkChains (MED 2 1522)
● 13:00 - 14:00 Lunch

Afternoon
● 14:00 - 15:00 Highlight talk by Prof. Marco Fornari (45 minutes + 15 minutes for discussion) (MA B1 11)
● 15:00 - 16:30 Hands-on session. Topics: Installation of AiiDA. Plugin development guidelines and tutorial (CM 012)
● 16:30 - 17:00 Coffee break (MED 0 hall)
● 17:00 - 17:45 Final discussion, questions (CM 012)
● 17:45 - 18:00 Closing remarks by the organizers (CM 012)

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 now closed .

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.

AiiDA Tutorial 2016 participants - group picture
AiiDA Tutorial 2016 - presentation