BIG-MAP meeting AiiDA tutorial

Related resources

python packages

aiida-core 1.4.2, aiida-quantumespresso 3.2.1

codes

Quantum ESPRESSO 6.0

This is the content of the AiiDA tutorial organised for the BIG-MAP meeting on 2 December 2020.

Setup

The tutorial will be run on the AiiDAlab tutorials cluster, just click the link and log in with your email address as 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 your forgot your password, either just create a new account (and lose previous progress) or contact one of the administrators to reset your password.

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!

We will begin with a short demonstration on AiiDAlab, where you will set up a code for Quantum ESPRESSO, install a family of pseudopotentials and calculate the band structure of silicon. Then we will go under the hood and run some Quantum ESPRESSO calculations and workflows via the Python API. The final (optional) section is a step by step tutorial that helps to understand the basic concepts of AiiDA in more detail.

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 BIG-MAP, the MaX European Centre of Excellence, the MARVEL National Centre of Competence in Research and the H2020 MARKETPLACE project.

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