AiiDA ABC tutorial

Related resources

AiiDAlab

AiiDAlab docker stack 21.02.1, AiiDAlab k8s deployment

python packages

aiida-core 1.5.2, aiida-quantumespresso 3.3.0

codes

Quantum ESPRESSO 6.0.0

This is the content of the virtual AiiDA tutorial organised for the University of ABC on the 10th of February 2021.

Setup

The tutorial will be run on the AiiDAlab tutorials cluster, just click the link and log in with a username and a password of your choosing.

Important

Note down your password so that you can login again in case you get inadvertently logged out. In case you forgot your password, the admin can make a new account, but you will lose your progress!

It will take a few minutes for your server to start up on first login, after that you are all set and ready to start with the tutorial!

Hands-on materials

The hands-on sessions consist of one short session on running calculations and a simple workflow with Quantum ESPRESSO, as well as a session on organising and querying your data. If you have time left after going through the first two sections, you can have a look at the “Provenance tutorial”, which explains more about the basic concepts of AiiDA.

In-depth tutorial

This tutorial is only a short introduction to AiiDA and its features. If you want to learn more, you can check the 2020 AiiDA virtual tutorial.

Acknowledgements

This event was made possible by support from the MaX European Centre of Excellence, the MARVEL National Centre of Competence in Research and the H2020 INTERSECT project.

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