AiiDA virtual tutorial 2022#

Welcome to the official home of the latest tutorial materials and videos of the AiiDA virtual tutorial, which is being organised from 4-7 October 2022! Below you can find the schedule of the tutorial:


For this virtual tutorial, most presentations have been recorded beforehand, so you can watch them at the time that is most convenient for you. However, you are required to watch certain presentations before the hands-on sessions of certain days. These are tabulated below:




Tuesday October 4th

Marnik Bercx

(LIVE) Welcome and AiiDA Tutorial Overview

Wednesday October 5th

Kristjan Eimre

The Materials Cloud

Jusong Yu


Thursday October 6th

Sebastiaan P. Huber

Provenance and workflows in AiiDA

Friday October 7th

Francisco Ramirez

The AiiDA Plugin Ecosystem

Aliaksandr Yakutovich


Hands-on sessions#

The material for the hands-on sessions is divided in 5 units:

These are also accessible via the sidebar on the left. The tutorial will be run in your browser by accessing an AiiDAlab JupyterHub deployed on the Azure Kubernetes Service. See the “Set up” section, also accessible by clicking below, along with the module for the first hands-on topic.

Contributed talks#

Supplementing the presentations above, there are also contributed talks from plugin developers and experienced AiiDA users. These can be watched at any time, but please try to watch them before Friday October 7th, as we have planned a Q&A with the plugin developers at the start of the first hands-on session of that day. Here is a list of all the contributed talks:



Lorenzo Bastonero

Phonons with AiiDA-Phonopy v1.0

Philipp Rüßmann

Automated multi-scale modelling with the AiiDA-KKR and AiiDA-Spirit plugins

The AiiDA-KKR plugin

Leonid Kahle

Using AiiDA to screen for solid-state Li-ion conductors

Emanuele Bosoni

Introducing AiiDA-Siesta

Bonan Zhu

Introducing AiiDA-Castep

Chris Sewell

AiiDA common workflows

Miki Bonacci

The Yambo-AiiDA plugin

Dou Du


Daniele Ongari

Using AiiDA to study gas adsorption in microporous crystals

Jens Bröder

Introduction to AiiDA-Fleur

Espen Flage-Larsen

Introduction to AiiDA-VASP

Dominik Gresch

Introduction to aiida-optimize


Unfortunately not all contributers are able to participate to the Q&A sessions. Those that have indicated their availability have their names in boldface.


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

The MaX European Centre of Excellence, the MARVEL National Centre of Competence in Research, the swissuniversities P-5 project “Materials Cloud”, the H2020 MARKETPLACE project, and the BIG-MAP project. Computational resources on Azure were provided by Microsoft Azure Quantum.