2020 AiiDA tutorial week “Virtual Edition”

Related resources
Virtual Machine	AWS access (sent individually) or desktop VM available using this Quantum Mobile release
python packages	aiida-core 1.3.0, aiida-quantumespresso 3.0.0
codes	Quantum ESPRESSO 6.5

This is the content of the AiiDA virtual tutorial, organised from July 7-10 2020.

Presentations

For this virtual tutorial, all 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 July 7th	Marnik Bercx	AiiDA Tutorial Overview
	Francisco Ramirez	Introduction to AiiDA
	Chris Sewell	Setting up an environment with Quantum Mobile Cloud
Wednesday July 8th	Sebastiaan Huber	Provenance and workflows in AiiDA
Thursday July 9th	Leopold Talirz	The AiiDA Plugin Ecosystem
Friday July 10th	Giovanni Pizzi	The Materials Cloud
	Aliaksandr Yakotovich	AiiDA lab
	Casper Andersen	AiiDA and OPTIMADE
	Dou Du	OSSCAR

Supplementing these presentations from the aiida-core developers, there are also contributed talks from the plugin developers. These can be watched at any time, but please try to watch them before Friday July 10th, 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
Daniele Ongari	Using AiiDA to study gas adsorption in microporous crystals
Dominik Gresch	Introduction to aiida-optimize
Atsushi Togo	Harmonic phonon calculation using AiiDA AiiDA-VASP AiiDA-phonopy
Bonan Zhu	Introducing aiida-castep
Emanuele Bosoni	Introducing aiida-siesta
Philipp Rüßmann	The aiida-kkr plugin
Miki Bonacci	The Yambo-AiiDA plugin

Hands-on sessions

Here are the links to the material for the hands-on sessions:

• 1. Getting set up
• 2. AiiDA basics
• 3. Running computations
• 4. Working with data and querying your results
• 5. Workflows: Basics
• 6. A real-world WorkChain: Computing a band structure
• 7. Workflows: Advanced
• 8. Interfacing with external codes and writing plugins
• 9. Retrieving tutorial data

Appendices

• 1. Exploring the provenance graph
• 2. Calculation input validation
• 3. More workflow logic: while loops and conditional statements

Acknowledgements

We are very grateful to the plugin developers for their contributed talks.

The AiiDA virtual tutorial was made possible by support from 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, the H2020 INTERSECT project and the PASC project.