1. Getting set up

Download and install the Quantum Mobile virtual machine, which comes both with AiiDA already preconfigured and with a number of useful codes and tools for computational materials science.

Start the 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 aiidalab==19.01.2

Note You may encounter warnings about version conflicts. As long as the command finishes with Successfully installed ... don’t worry and proceed.

Note To make sure that AiiDA noticed all the plugin updates please run

$ reentry scan

Furthermore, you are currently using the default AiiDA profile.

$ verdi profile list

At the end of the tutorial, we’ll ask you to submit the data you computed, so let’s create a new profile in order to associate this data with you:

$ verdi quicksetup
Profile name [quicksetup]: molsim2019
Email Address (identifies your data when sharing): leopold.talirz@epfl.ch
First Name: Leopold
Last Name: Talirz
Institution: EPFL
Executing now a migrate command...
...for Django backend
Operations to perform:
  Apply all migrations: contenttypes, db, sites, auth, sessions
Running migrations:
  Applying contenttypes.0001_initial... OK
  Applying auth.0001_initial... OK
  Applying db.0001_initial... OK
  Applying db.0002_db_state_change... OK
  Applying db.0003_add_link_type... OK
  Applying db.0004_add_daemon_and_uuid_indices... OK
  Applying db.0005_add_cmtime_indices... OK
  Applying db.0006_delete_dbpath... OK
  Applying db.0007_update_linktypes... OK
  Applying db.0008_code_hidden_to_extra... OK
  Applying sessions.0001_initial... OK
  Applying sites.0001_initial... OK
Database was created successfully
Loading new environment...
Installing default AiiDA user...
Starting user configuration for leopold.talirz@epfl.ch...
Configuring a new user with email 'leopold.talirz@epfl.ch'
>> User Leopold Talirz saved. <<
** NOTE: no password set for this user,
         so he/she will not be able to login
         via the REST API and the Web Interface.
Setup finished.
The default profile for the 'verdi' process is set to 'default': do you want to set the newly created 'molsim2019' as the new default? (can be reverted later) [y/N]: y
The default profile for the 'daemon' process is set to 'default': do you want to set the newly created 'molsim2019' as the new default? (can be reverted later) [y/N]: y

Use verdi profile list to verify that you’ve switched to your new personal AiiDA profile.

If you encounter any issues throughout the tutorial, please consider