AiiDA
Automated Interactive Infrastructure and Database for Computational Science


If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

Posts

AiiDA Virtual Tutorial July 2021

👤 🕔 May 5, 2021 Comments Off on AiiDA Virtual Tutorial July 2021

The AiiDA team is pleased to announce the details for our annual tutorial week!

Description

This year’s introductory tutorial to AiiDA from the 5th to the 9th of July 2021 will once again be organised in a virtual format.

The goal of this 5 day-tutorial is to help students and researchers from the field of computational materials science get started with running and writing reproducible workflows. They will be introduced by experts in the field (including the developers of the code) to the use of AiiDA, a state-of-the-art framework for provenance tracking and workflow management designed to support high-throughput research, and will gain in-depth hands-on experience using a tool that they can directly apply to their own research. Participation both from academia and from industry is encouraged.

The AiiDA framework is a tool for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 50 materials science codes (see the AiiDA plugin registry), including (among others) 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.

Talks will be pre-recorded and made available to participants before the event, and hands-on tutorials will be held via Zoom. In order to avoid losing time on installation issues, participants will be working on the tutorial material in their browser by accessing a JupyterHub deployment of AiiDAlab. We will also be organising a poster session for which participants are encouraged to participate.

The event will mostly focus on in-depth tutorials on using AiiDA for running computations and on writing workflows. It will also include some talks on how AiiDA has been already used in production, given by the organisers and the core developers of AiiDA and its plugins; on advanced aspects of workflow management; on designing and writing new AiiDA plugins; and on research data management (RDM), especially when using AiiDA and the Materials Cloud.

Key Details

When: From July 5th, 2021 to July 9th, 2021.

Where: Virtual Zoom Meetings

Registration: REGISTRATION CLOSED

Registration deadline: June 17th, 2021 at 23:59 CEST. After the deadline, we will select participants if there are more applications than the number of available spaces. Confirmation of acceptance will be sent to applicants at the latest on June 23rd, 2021.

Participation in the event is free of charge. Up to 120 participants will be chosen (split into two time-zone groups), in order to ensure the possibility for the AiiDA-core developers and tutors to provide direct feedback to all participants during the hands-on sessions.

Tutors and organisers

The tutorial is organised by Francisco Ramirez (EPFL, CH), Marnik Bercx (EPFL, CH) and Giovanni Pizzi (EPFL, CH).

Tutorial lectures and assistance during hands-on sessions will be provided by the organisers and a team of core AiiDA developers: Leopold Talirz, Sudarshan Vijay, Aliaksandr Yakutovich, Casper Andersen, Flaviano dos Santos, Carl Simon Adorf and Chris Sewell.

For general information concerning the tutorial you can contact Francisco (francisco.ramirez@epfl.ch) or Marnik (marnik.bercx@epfl.ch).

Schedule (for both groups A and B)

Below is the schedule for the event (click to zoom). Two time slots are provided for each session to accommodate for participants in different time zones. The event will be repeated identically for group A and B, so you can select the group that best fits your timezone.

Funding

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

The MaX European Centre of Excellence, the swissuniversities P-5 project “Materials Cloud”, the MARVEL National Centre of Competence in Research, the H2020 MARKETPLACE project, and the BIG-MAP project.