AiiDA
Automated Interactive Infrastructure and Database for Computational Science


Journal article  G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016)
Open access preprint  arXiv:1504.0116 [physics.comp-ph]

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Tutorial on writing reproducible workflows for computational materials science

👤 🕔 January 19, 2019 Comments Off on Tutorial on writing reproducible workflows for computational materials science

Coordinates

When May 21st, 2019 (9:00) until May 24th, 2019 (13:00)

Where EPFL, Station 9, CH-1015 Lausanne, Switzerland

Registration Registration link
(as of April 15th 2019, the workshop is fully booked. You may still register if you would like to be added to the waiting list)

Materials Hands-on instructions

Schedule

Talks marked by (R) are planned to be recorded

About

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

  • The first day will serve as an introduction to AiiDA 1.0. In order to avoid losing time on installation issues, all participants will have the option to connect to a personal virtual machine preconfigured with AiiDA (or to come with AiiDA 1.0 already installed on their laptop).
  • The second day will cover workflows in AiiDA 1.0. Following input from the workshop questionnaire, participants will first learn the concepts using aiida-quantumespresso, and then have the option to get to know other plugins (such as aiida-vasp) in the following days.
  • In the remaining 1.5 days, participants will be able to start working on their own projects, choosing among three topics:
    • Developing a new workflow (S. Huber, G. Pizzi): 
      • includes: AiiDA workflow engine under the hood
    • Writing a plugin for your code (L. Talirz, O. Arbelaez): 
      • includes: How to write an AiiDA plugin
    • Wrapping a workflow in a web application (S. Yakutovich, C. Andersen): 
      • includes: Getting started with the AiiDA lab
  • Throughout the tutorial, lectures by the organizers and core developers of AiiDA are complemented by talks by the invited speakers highlighting the use of the workflows in computational materials science.
  • Discussion sessions, as well as a poster session (NEW Poster abstracts) and an open-mic session are scheduled to foster interaction between the participants, to discuss and answer questions.

While this tutorial is deliberately open to computational materials scientists at many levels, we do require the following  for participation:

  • familiarity with a Unix operating system and the bash shell (or equivalent)
  • familiarity with python
  • familiarity with a job scheduler (e.g. slurm, torque, sge, …)
  • full participation for (at least) the last 2.5 days

Speakers & organisers

The tutorial is organised by Leopold Talirz (EPFL, CH), Sebastiaan Huber (EPFL, CH), Espen Flage-Larsen (SINTEF, NO), Alberto García (ICMAB, ES) and Andrea Ferretti (CNR, IT) who bring expertise in a diverse set of ab initio codes and their applications in different work environments (universities, research institutes and companies).

The following invited speakers will illustrate the use workflows in their research using a recent example, highlighting both the challenges encountered and possible solutions.

  • Stefaan Cottenier (UGent, BE)
  • Marco Govoni (ANL, US)
  • Fawzi Mohamed (FHI, GE)
  • Guido Petretto (UC Louvain, BE)

Tutorial lectures and assistance during hands-on session will be provided by a team of core AiiDA developers and active plugin developers:

  • Espen Flage-Larsen (SINTEF, No)
  • Andrea Ferretti (CNR, Istituto Nanoscienze, IT)
  • Alberto Garcia (ICMAB-CSIC, ES)
  • Sebastiaan Huber (EPFL, CH)
  • Leopold Talirz (EPFL, CH)
  • Giovanni Pizzi (EPFL, CH)
  • Aliaksandr Yakutovich (EPFL, CH)
  • Casper Andersen (EPFL, CH)
  • Oscar Arbelaez (EPFL, CH)
  • Daniele Tomerini (EPFL, CH)

For generic information concerning the tutorial, contact aiida.workflows2019@gmail.com .

How to get there

Registration will take place in the 2nd floor of the MED building.

For general directions on how to arrive to EPFL, see here.

Funding

The tutorial will be offered free of charge, with roughly 40 participants. By default, participants are expected to cover their costs for travel and lodging, but we aim to reimburse the cost of lodging for participants who require financial assistance (which they need to motivate during registration).

We are very grateful to our sponsors for helping to make this event possible: