1. Preparation

Start the Quantum Mobile virtual machine, open a terminal window and type

$ workon aiida

This activates the virtual environment, in which AiiDA is installed.

Since Quantum Mobile focuses on ab initio calculations, it is missing some aiida plugins we are going to need. Let’s install them (this can take 3 minutes):

$ pip install aiida-raspa aiida-zeopp

Before we start creating data ourselves, we are going to look at an existing AiiDA database. Let’s import one from the web:

$ verdi import {{ "/assets/2018_EPFL_molsim/isotherms.aiida" | absolute_url }}