With all prerequisites in place, we can now install AiiDA and its python dependencies.

Virtual python environment

AiiDA depends on a number of third party python packages, and usually on specific versions of those packages. In order not to interfere with third party packages needed by other software on your system, we strongly recommend isolating AiiDA in a virtual python environment. In the following, we describe how to create a virtual python environment using the virtualenv tool, but feel free to use your preferred environment manager (e.g. conda).

Creating the virtual environment

To create and activate a new virtual environment, run the following commands:

pip install --user --upgrade virtualenv      # install virtualenv tool
virtualenv ~/.virtualenvs/aiida              # create "aiida" environment
source ~/.virtualenvs/aiida/bin/activate     # activate "aiida" environment


AiiDA requires a python 3 virtual environment. If your system runs python 2 by default but has a python3 executable, you can still set up a python 3 virtual environment using:

virtualenv --python python3 ~/.virtualenvs/aiida

This will create a directory in your home directory named .virtualenvs, and a directory aiida inside of it where all the packages will be installed. After activation, your prompt should have (aiida) in front of it, indicating that you are working inside the virtual environment. The activation script ensures that the python executable of the virtualenv is the first in PATH, and that python programs have access only to packages installed inside the virtualenv.

To leave or deactivate the environment, simply run:

(aiida) $ deactivate


You may need to install pip and setuptools in your virtual environment in case the system or user version of these tools is old:

(aiida) $ pip install -U setuptools pip

Aiida python package

AiiDA can be installed either from the python package index PyPI (good for general use) or directly from the aiida-core github repository (good for developers).

Install the aiida-core python package from PyPI using:

(aiida) $ pip install aiida-core


If you are installing AiiDA in your system environment, consider adding the --user flag to avoid the need for administrator privileges.

Alternatively, you can create a directory where to clone the AiiDA source code and install AiiDA from source:

$ mkdir <your_directory>
$ cd <your_directory>
$ git clone
(aiida) $ pip install -e aiida-core

There are additional optional packages that you may want to install, which are grouped in the following categories:

  • atomic_tools: packages that allow importing and manipulating crystal structure from various formats

  • ssh_kerberos: adds support for ssh transport authentication through Kerberos

  • REST: allows a REST server to be ran locally to serve AiiDA data

  • docs: tools to build the documentation

  • notebook: jupyter notebook - to allow it to import AiiDA modules

  • testing: python modules required to run the automatic unit tests

In order to install any of these package groups, simply append them as a comma separated list in the pip install command:

(aiida) $ pip install -e aiida-core[atomic_tools,docs]


If you are installing the optional ssh_kerberos and you are on Ubuntu you might encounter an error related to the gss package. To fix this you need to install the libffi-dev and libkrb5-dev packages:

sudo apt-get install libffi-dev libkrb5-dev

AiiDA uses the reentry package to keep a fast cache of entry points for a snappy verdi cli. After installing AiiDA packages, always remember to update the reentry cache using:

reentry scan

AiiDA profile setup

After successful installation, you need to create an AiiDA profile via AiiDA’s command line interface verdi.

Most users should use the interactive quicksetup:

verdi quicksetup <profile_name>

which leads through the installation process and takes care of creating the corresponding AiiDA database.

For maximum control and customizability, one can use verdi setup and set up the database manually as explained below.

Database setup

AiiDA uses a database to store the nodes, node attributes and other information, allowing the end user to perform fast queries of the results. Currently, the highly performant PostgreSQL database is supported as a database backend.

To manually create the database for AiiDA, you need to run the program psql to interact with postgres. On most operating systems, you need to do so as the postgres user that was created upon installing the software. To assume the role of postgres run as root:

su - postgres

(or, equivalently, type sudo su - postgres, depending on your distribution) and launch the postgres program:


Create a new database user account for AiiDA by running:

CREATE USER aiida WITH PASSWORD '<password>';

replacing <password> with a password of your choice.

You will need to provide the password again when you configure AiiDA to use this database through verdi setup. If you want to change the password you just created use the command:

ALTER USER aiida PASSWORD '<password>';

Next, we create the database itself. We enforce the UTF-8 encoding and specific locales:


and grant all privileges on this DB to the previously-created aiida user:


You have now created a database for AiiDA and you can close the postgres shell by typing \q. To test if the database was created successfully, you can run the following command as a regular user in a bash terminal:

psql -h localhost -d aiidadb -U aiida -W

and type the password you inserted before, when prompted. If everything worked well, you should get no error and see the prompt of the psql shell.

If you use the same names as in the example commands above, then during the verdi setup phase the following parameters will apply to the newly created database:

Database engine: postgresql_psycopg2
Database host: localhost
Database port: 5432
AiiDA Database name: aiidadb
AiiDA Database user: aiida
AiiDA Database password: <password>


Do not forget to backup your database (instructions here).


If you want to move the physical location of the data files on your hard drive AFTER it has been created and filled, look at the instructions here.

Database setup using ‘peer’ authentication

On Ubuntu Linux, the default PostgreSQL setup is configured to use peer authentication, which allows password-less login via local Unix sockets. In this mode, PostgreSQL compares the Unix user connecting to the socket with its own database of users and allows a connection if a matching user exists.


This is an alternative route to set up your database - the standard approach will work on Ubuntu just as well.

Below we are going to take advantage of the command-line utilities shipped on Ubuntu to simplify creating users and databases compared to issuing the SQL commands directly.

Assume the role of postgres:

sudo su postgres

Create a database user with the same name as the UNIX user who will be running AiiDA (usually your login name):

createuser <username>

replacing <username> with your username.

Next, create the database itself with your user as the owner:

createdb -O <username> aiidadb

Exit the shell to go back to your login user. To test if the database was created successfully, try:

psql aiidadb

During the verdi setup phase, use ! to leave host empty and specify your Unix user name as the AiiDA Database user.:

Database engine: postgresql_psycopg2
Database host: !
Database port: 5432
AiiDA Database name: aiidadb
AiiDA Database user: <username>
AiiDA Database password: ""

Setup instructions

After the database has been created, do

verdi setup <profile_name>

where <profile_name> is a profile name of your choosing. The verdi setup command will guide you through the setup process through a series of prompts.

The first information asked is your email, which will be used to associate the calculations to you. In AiiDA, the email is your username, and acts as a unique identifier when importing/exporting data from AiiDA.


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:

Default user email:
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 ''
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):

Remember that in order to work with AiiDA through for example the verdi command, you need to be in your virtual environment. If you open a new terminal for example, be sure to activate it first with:

source ~/.virtualenvs/aiida/bin/activate

Start the daemon

The AiiDA daemon process runs in the background and takes care of processing your submitted calculations and workflows, checking their status, retrieving their results once they are finished and storing them in the AiiDA database.

The AiiDA daemon is controlled using three simple commands:

  • verdi daemon start: start the daemon

  • verdi daemon status: check the status of the daemon

  • verdi daemon stop: stop the daemon


While operational, the daemon logs its activity to a file in ~/.aiida/daemon/log/ (or, more generally, $AIIDA_PATH/.aiida/daemon/log). Get the latest log messages via verdi daemon logshow.

Final checks

Use the verdi status command to check that all services are up and running:

verdi status

 ✓ profile:     On profile quicksetup
 ✓ repository:  /repo/aiida_dev/quicksetup
 ✓ postgres:    Connected to aiida@localhost:5432
 ✓ rabbitmq:    Connected to amqp://
 ✓ daemon:      Daemon is running as PID 2809 since 2019-03-15 16:27:52

In the example output, all service have a green check mark and so should be running as expected.

At this point, you’re ready to get started.

For configuration of tab completion , using AiiDA in jupyter & more, see the configuration instructions before moving on.