This installation route installs all necessary software – including the prerequisite services PostgreSQL and RabbitMQ – into a Conda environment.
This is the recommended method for users on shared systems and systems where the user has no administrative privileges.
This installation method installs all software into a conda environment, including PostgreSQL and RabbitMQ.
See the system-wide installation to use Conda only to install the AiiDA (core) Python package.
Install prerequisite services + AiiDA (core)
$ conda create -n aiida -c conda-forge aiida-core aiida-core.services
$ conda activate aiida
(aiida) $ reentry scan
Start-up services and initialize data storage
Before working with AiiDA, you must first initialize a database storage area on disk.
(aiida) $ initdb -D mylocal_db
This database cluster may contain a collection of databases (one per profile) that is managed by a single running server process.
We start this process with:
(aiida) $ pg_ctl -D mylocal_db -l logfile start
Creating a Database Cluster.
Starting the Database Server.
Then, start the RabbitMQ server:
(aiida) $ rabbitmq-server -detached
Finally, start the AiiDA daemon(s):
(aiida) $ verdi daemon start 2
The verdi daemon(s) must be restarted after a system reboot.
Do not start more daemons then there are physical processors on your system.
Next, set up an AiiDA configuration profile and related data storage, with the verdi quicksetup command.
(aiida) $ verdi quicksetup
Info: enter "?" for help
Info: enter "!" to ignore the default and set no value
Profile name: me
Email Address (for sharing data): firstname.lastname@example.org
First name: my
Last name: name
Is AiiDA unable to auto-detect the PostgreSQL setup?
If you get an error saying that AiiDA has trouble autodetecting the PostgreSQL setup, you will need to do the manual setup explained in the troubleshooting section.
To check that everything is set up correctly, execute:
(aiida) $ verdi status
✓ config dir: /home/ubuntu/.aiida
✓ profile: On profile me
✓ repository: /home/ubuntu/.aiida/repository/me
✓ postgres: Connected as aiida_qs_ubuntu_c6a4f69d255fbe9cdb7385dcdcf3c050@localhost:5432
✓ rabbitmq: Connected as amqp://127.0.0.1?heartbeat=600
✓ daemon: Daemon is running as PID 16430 since 2020-04-29 12:17:31
At this point you now have a working AiiDA environment, from which you can add and retrieve data.
Missing a checkmark or ecountered some other issue?
See the troubleshooting section.
After finishing with your aiida session, particularly if switching between profiles, you may wish to power down the services:
(aiida) $ verdi daemon stop
(aiida) $ pg_ctl stop