{tools}[foss/2023a] AiiDA

[Crivella]

Set of bootstrap/cleanup scripts for aiida

Depends on PRs:

• {tools}[foss/2023a] aiida-core-2.5.1, plumpy-0.21.6, jedi-0.19.1 #20456
• {lang,tools}[foss/2023a] RabbitMQ 3.13.1 with dependencies #20441

The bootstrap script will

• PostgreSQL
  • Create a database in user space
  • Set the database to make use of UNIX sockets only to avoid opening ports
  • Launch the database
• RabbitMQ
  • Create a rabbitmq instance
  • Looks for 2 open ports above 25672
  • Launch the rabbitmq instance
  • Add advanced configuration for avoiding timeouts SEE HERE
• AiiDA
  • Setup the profile with the information about the created database and rabbitmq instances
    • Updates the rabbitMQ ports in case the services where stopped and the ports changed after rerunning the bootstrap script.
  • launch the daemon

The user can specify the following:

• Location of the PostgreSQL datadir (to allow running on a fast and/or backed up partition)
• Name/Surname/Email/Affiliation for the AiiDA profile (defaults are generated based on the username and hostname)
• Location of the aiida repository

After the first run of the bootstrap script, configuration details are stored under $HOME/.eb_aiida and will be recalled in future runs:

• Location of the database data dir
• Database user password (with 600 permission)
• Ports for RabbitMQ
• RabbitMQ user password (with 600 permission) (this is also stored by AiiDA in its configuration file)
• Location of the aiida repository