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
NoteYou may encounter warnings about version conflicts. As long as the command finishes with
Successfully installed ...don’t worry and proceed.
NoteTo 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): firstname.lastname@example.org 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 email@example.com... Configuring a new user with email 'firstname.lastname@example.org' >> 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
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