Description:
AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. The PRACE-MaX 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.
The tutorial will be held by members of the AiiDA developers team (Sebastiaan Huber, Leonid Kahle, Giovanni Pizzi, Martin Uhrin and Spyros Zoupanos). Moreover, two scientific talks will be given by Giovanni Pizzi (Discovering two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds) and Leonid Kahle (Fast screening of solid-state lithium-ion conductors) on their research using AiiDA and high-throughput.
Skills:
By the end of the tutorial the students should:
- have an in depth understanding of AiiDA and how it can be used to facilitate and automatise their research
- know how to setup and manage AiiDA
- know how to submit calculations, write and submit workflows
- know how to query their results and manage their high-throughput research
- know how to prepare a data management plan, and disseminate their work in a FAIR-compliant manner
Target Audience:
Researchers in materials science, chemistry and related fields interested in applying high-throughput computations in their research, and in particular to those interested in learning how to use the AiiDA platform.
Poster session:
Participants are typically expected to bring a poster. Please send an email to corsi.hpc@cineca.it with subject "PATC - AiiDA tutorial - Poster session" indicating the title and a brief abstract (max 1500 characters).
Pre-requisites:
- knowledge of Linux;
- familiarity with the use of a job scheduler (slurm, torque, pbspro, sge, ...);
- knowledge of Python will be valuable (please indicate your level in the registration form);
- knowledge of Quantum ESPRESSO will be valuable.
Grant:
Registration and attendance are free of charge for the selected applicants. The lunch for the three days will be offered to all the participants and some grants are available. In order to be eligible for a grant, you should not be funded by your institution and you should also work & live outside the Bologna area. The grant will be 300 euros for students working and living outside Italy and 150 euros for students working and living in Italy (outside Bologna area). It will be provided after the end of the tutorial, after a certified attendance to the lectures (minimum 80%) and some proof regarding the place of work or residence.
Further information about how to request the grant, will be provided at the confirmation of the course: about 3 weeks before the starting date.
Selection:
The number of participants is limited to 40 students. Applicants will be selected according to their experience qualification and scientific interest BASED ON WHAT WRITTEN IN THE "Reason for participation" FIELD OF THE REGISTRATION FORM. Please indicate your Python level in the registration form and if you would like to attend a preliminary Python course the days before the tutorial.
Social dinner:
An evening buffet will be offered by the H2020 MaX Centre of Excellence to all participants on the second day of the course.
Venue:
The tutorial will take place at CINECA in Bologna. Information on how to go to CINECA, can be found at the following link https://www.cineca.it/en/content/how-reach-us-bologna
Accommodation:
A list of suggested places for accommodation will be given upon acceptance. Possible locations to stay are Casalecchio Di Reno and Bologna (around 30 mins away from CINECA).
Important dates:
Start of registration: February, 3rd 2018
End of registration: April, 30th 2018
Contact of successful applicants: May, 7th 2018
Programme:
The programme includes a tutorial on the AiiDA code, and two scientific talks on their research using AiiDA for high-throughput computations:
Giovanni Pizzi (EPFL, Lausanne, Switzerland)
Title: Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Leonid Kahle (EPFL, Lausanne, Switzerland)
Title: Fast screening of solid-state lithium-ion conductors
Programme Day 1 (Wednesday)
Morning
- 09:00 - 09:30 Registration
- 09:30 - 09:50 Introduction by the organizers
- 09:50 - 10:30 Introductory talk on high-throughput computations and AiiDA (Spyros Zoupanos - 30 minutes + 10 minutes)
- 10:30 - 11:00 Coffee break
- 11:00 - 12:30 Hands-on tutorial on provenance-aware scientific computing. Topics: Introduction to provenance & database-backed provenance tracking, exploring the provenance graph.
- Lunch
Afternoon
- 14:00 - 16:00 Hands-on tutorial on simulation submission using AiiDA. Topics: calculations submission preparation, use of Quantum ESPRESSO plugin, submission monitoring and debugging.
- 16:00 - 16:30 Coffee break
- 16:30 - 18:30 Hands-on tutorial on simulation result and provenance graph analysis. Topics: Understanding QueryBuilder, writing graph queries, using QueryBuilder to analyse your research
- 18:30 - 19:00 Setup of posters
Programme Day 2 (Thursday)
Morning
- 9:00 - 10:00 Scientific talk "Discovering two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds" by Giovanni Pizzi (EPFL, Lausanne, Switzerland) (45 minutes + 15 minutes for questions)
- 10:00 - 10:30 How to achieve FAIR sharing and write DMPs with AiiDA and the Materials Cloud (20 minutes + 10 minutes for question)
- 10:30 - 11:00 Coffee break
- 11:00 - 12:30 Hands-on tutorial on simulation result and provenance graph analysis (continued)
- Lunch
Afternoon
- 14:00 - 16:00 Hands-on tutorial on automated workflows. Topics: Orchestrating simulations using workflows; enhanced provenance; how to use and write workflows.
- 16:00 - 16:30 Coffee break
- 16:30 - 17:30 Hands-on session on automated workflows. Topics: workflows in AiiDA - WorkChains and WorkFunctions
- 17:30 - 19:00 Poster session by the participants with social dinner (standing buffet).
Programme Day 3 (Friday)
Morning
- 9:00 - 10:00 Scientific talk "Fast screening of solid-state lithium-ion conductors" by Leonid Kahle (EPFL, Lausanne, Switzerland) (45 minutes + 15 minutes for questions)
- 10:00 - 12:00 Hands-on session on automated workflows. Topics: workflows in AiiDA - WorkChains and WorkFunctions (continued)
- 12:00 - 12:30 Coffee with Final discussions & closing remarks by the organizers
- Lunch
Acknowledgements:
The tutorial organisers (Nicola Spallanzani, Spyros Zoupanos, Giovanni Pizzi) acknowledge financial support by PRACE and by the EU Centre of Excellence MaX “MAterials design at the eXascale” (grant no. 676598).
