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:

The Tutorial Schedule

Presentations

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:

Date	Presenter	Title
Tuesday October 4th	Marnik Bercx	(LIVE) Welcome and AiiDA Tutorial Overview
Wednesday October 5th	Kristjan Eimre	The Materials Cloud
	Jusong Yu	AiiDA and OPTIMADE
Thursday October 6th	Sebastiaan P. Huber	Provenance and workflows in AiiDA
Friday October 7th	Francisco Ramirez	The AiiDA Plugin Ecosystem
	Aliaksandr Yakutovich	AiiDAlab

Hands-on sessions

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

• Getting started
• Running processes
• Managing data
• Writing workflows
• Creating plugins

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.

Set up

First hands-on: AiiDA basics

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:

Presenter	Title
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	OSSCAR
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

Note

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

Acknowledgements

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.