The quick install section detailed how
verdi quicksetup can be used to quickly setup AiiDA by creating a profile and a database for you.
If you want more control over this process, for example if you want to use a database that you created yourself, you can use
$ verdi setup <profile_name>
$ verdi -p <profile_name> setup
The same commands can also be used to edit already existing profiles.
verdi setup command will guide you through the setup process through a series of prompts.
The first thing that will be asked to you is the timezone, extremely important to get correct dates and times for your calculations.
AiiDA will do its best to try and understand the local timezone (if properly configured on your machine), and will suggest a set of sensible values.
Choose the timezone that fits best to you (that is, the nearest city in your timezone - for Lausanne, for instance, we choose
Europe/Zurich) and type it at the prompt.
As a second parameter to input during the
verdi setup phase, the “Default user email” is asked.
We suggest here to use your institution email, that will be used to associate the calculations to you.
In AiiDA, the user email is used as username, and also as unique identifier when importing/exporting data from AiiDA.
Even if you choose an email different from the default one
aiida@localhost), a user with email
aiida@localhost will be
with its password set to
None (disabling access via this user
via API or Web interface).
The existence of a default user is internally useful for multi-user setups, where only one user runs the daemon, even if many users can simultaneously access the DB. See the page on setting up AiiDA in multi-user mode for more details (only for advanced users).
The password, in the current version of AiiDA, is not used (it will be used only in the REST API and in the web interface). If you leave the field empty, no password will be set and no access will be granted to the user via the REST API and the web interface.
Then, the following prompts will help you configure the database. Typical settings are:
Insert your timezone: Europe/Zurich Default user email: email@example.com Database engine: postgresql_psycopg2 PostgreSQL host: localhost PostgreSQL port: 5432 AiiDA Database name: aiida_dev AiiDA Database user: aiida AiiDA Database password: <password> AiiDA repository directory: /home/wagner/.aiida/repository/ [...] Configuring a new user with email 'firstname.lastname@example.org' First name: Richard Last name: Wagner Institution: BRUHL, LEIPZIG The user has no password, do you want to set one? [y/N] y Insert the new password: Insert the new password (again):