AiiDA tutorial — June 2016
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 takes place at EPFL, in Lausanne, Switzerland, in room CO 021. It starts on Wednesday June 22, 2016 (at 9AM) and finishes 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 is 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 is sent by email to all applicants by March 9.
In case you have additional questions, please write to:
- Giovanni Pizzi or Andrea Ferretti for scientific questions;
- Nathalie Jongen for administrative questions.
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
The scientific report of this tutorial is available here.
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