AiiDA tutorial — May 2017

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

Programme and location

The programme includes a tutorial on the AiiDA code, and invited highlight talks from experts in the field of high-throughput computations (Prof. T. Bligaard, Stanford University; Prof. M. Fornari, Central Michigan University; Prof. C. Pickard, University of Cambridge; Prof. S. Sanvito, Trinity College Dublin). The full program is available below.

Registration is open until Feb 26, 2017. 

Thanks to sponsorship from MARVEL/Psi-k/MaX, 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, but their expenses will not be covered.

Important: requirements for the acceptance

The following requirements must be met by the applicants:

• participation in the full tutorial;
• knowledge of python; 
• knowledge of linux and familiarity with the use of a job scheduler (slurm, torque, pbspro, sge, ...);
• additional information can be found on the registration page.

In case you have additional questions, please write to:

• Giovanni Pizzi or Andrea Ferretti for scientific questions; 
• Nathalie Jongen for administrative questions. 

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 MARVEL, MaX and Psi-k

Meeting 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)
• (MED 0 1418) 16:30 - 17:30. Highlight talk by Prof. Thomas Bligaard (45 minutes + 15 minutes for questions)
• 17:30 - 18:30 Hands-on tutorial (continued). (MED 2 1522)
• 18:30 - 19:00 Setup of poster[1] s. (MED 0 hall)

Evening (19:00-21:00)

• Poster session by the participants; standing buffet dinner. (MED 0 hall)

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)

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)