Getting started

An AiiDA installation consists of three core components (plus any external codes you wish to run):

  • aiida-core: The main Python package and the associated verdi command line interface

  • PostgreSQL: The service that manages the database that AiiDA uses to store data.

  • RabbitMQ: The message broker used for communication within AiiDA.


There are multiple routes to setting up a working AiiDA environment. Which of those is optimal depends on your environment and use case. If you are unsure, use the system-wide installation method.

System-wide installation

Install all software directly on your workstation or laptop.

Install the prerequisite services using standard package managers (apt, homebrew, etc.) with administrative privileges.

Installation into Conda environment

Install all software into an isolated conda environment.

This method does not require administrative privileges, but involves manual management of start-up and shut-down of services.

Run via docker container

Run AiiDA and prerequisite services as a single docker container.

Does not require the separate installation of prerequisite services. Especially well-suited to get directly started on the tutorials.

Run via virtual machine

Use a virtual machine with all the required software pre-installed.

Materials Cloud provides both downloadable and web based VMs, also incorporating pre-installed Materials Science codes.

What’s next?

After successfully completing one of the above outlined setup routes, if you are new to AiiDA, we recommed you go through the Basic Tutorial, or see our Next steps guide.

If however, you encountered some issues, proceed to the troubleshooting section.

In-depth instructions

For more detailed instructions on configuring AiiDA, see the configuration how-to.