AiiDA tutorial — June 2016

from 22 to June 24 2016 at EPFL, Lausanne

A MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA will be held on June 22 to 24, 2016 at EPFL (Lausanne, Switzerland).

The tutorial is targeted at about 40 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 three invited highlight talks from experts in the field of high-throughput computations:

  • Gábor Csányi (University of Cambridge, UK)
  • Geoffroy Hautier (Université Catholique de Louvain, Belgium)
  • Kristian S. Thygesen (DTU, Denmark). 

The detailed programme can be found at the bottom of this page.

The tutorial will take place at EPFL, in Lausanne, Switzerland, in room CO 021. It will start on Wednesday June 22, 2016 (at 9AM) and will finish on Friday June 24, 2016 (at 1:30PM).

Important: requirements for the acceptance

The following requirements must be met by the applicants:

  • participation to the full tutorial (from Wednesday morning to Friday lunchtime);
  • 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 are closed.

Lodging expenses of a limited number of accepted participants will  be covered with a fellowship. All other expenses (travel, food, ...) must be covered by the participants themselves. Additional participants can be accepted up to the room capacity (~40 people), but their lodging expenses will not be covered (nor other expenses). Information on acceptance will be sent by email to all applicants by March 9.

In case you have additional questions, please write to:

The tutorial organizers, Giovanni Pizzi (EPFL, Lausanne, CH), Andrea Ferretti (CNR, Istituto Nanoscienze, IT) and Boris Kozinsky (Robert Bosch Research and Technology Center, Cambridge MA, US) acknowledge funding from MARVELMaX and Psi-k

Detailed programme

Location: EPFL, room CO 021 for the tutorial
                    EPFL, room CM 5 for the highlight talks                     

Wednesday 22nd

09:00-09:15     Registration – Room CO 021

09:15-09:30     Introduction by the organizers

09:30-10:30     Introduction talk on AiiDA

10:30-11:00      Coffee break

11:00-12:30     Hands-on tutorial: browsing in the AiiDA graph, getting inputs
                             and outputs – Room CO 021

12:30-14:00      Lunch (not provided)

14:00-15:00     Computational screening for new solar energy materials,
                             Highlight talk by K. S. Thygesen (DTU, Denmark) – Room CM 5

15:00-16:00     Hands-on tutorial: submitting calculations – part 1 –
                             Room CO 021

16:00-16:30      Coffee break

16:30-17:30     Hands-on tutorial: submitting calculations – part 2 –
                             Room CO 021

17:30-18:00     An AiiDA use case: 2D materials

18:30-20:30      Poster session + standing dinner – Hall SV

Thursday 23rd

09:00-09:30     Discussion and questions – Room CM 5

09:30-10:30     Fitting interatomic potentials to moderate and large amounts
                              of DFT data, 
Highlight talk by G. Csányi (University of
                             Cambridge, UK) – Room CM 5

10:30-11:00      Coffee break

11:00-13:00     Hands-on tutorial: Querying the database – Room CO 021

13:00-14:30      Lunch (not provided)

14:30-16:00     Hands-on tutorial: Provenance in AiiDA, workflows in AiiDA –
                             part 1 – Room CO 021

16:00-16:30      Coffee break

16:30-18:00     Workflows in AiiDA – part 2 – Room CO 021

19:30-23:00      Social dinner – Restaurant Le Débarcadère

Friday 24th

09:00-09:30     Discussion and questions – Room CM 5

09:30-10:30     Accelerating materials discovery through high-throughput
                              computing and data mining
, Highlight talk by G. Hautier
                             (Université Catholique de Louvain, Belgium) – Room CM 5

10:30-11:30      Coffee break

11:30-12:30     Final hands-on session: installation of AiiDA, guidelines for
                             writing plugins – Room CO 021

12:30-13:00     Discussion & questions

13:00-13:15     Closing remarks