This section of the manual will guide you through the process of installing AiiDA on your system as quick as possible. For more detailed instructions and explanations refer to the later sections. The installation procedure can generally be split into three separate steps:
- Install prerequisite software
- Install AiiDA and its python dependencies
- Configure the AiiDA installation
Install prerequisite software¶
The installation procedure itself requires certain software, which therefore will have to be installed first. The following software is required to continue with the installation:
- git (To download the
- python-2.7.x (The programming language used for AiiDA)
- python-pip (Python package manager)
- virtualenv (Software to create a virtual python environment to install AiiDA in)
- postgresql (Database software version 9.4 or higher)
Installation instructions will depend on your system. For Ubuntu and any other Debian derived distributions you can use:
$ sudo apt-get install git python2.7-dev python-pip virtualenv postgresql postgresql-server-dev-all postgresql-client
For MacOS X using Homebrew as the package manager:
$ brew install git python postgresql $ pg_ctl -D /usr/local/var/postgres start
For a more detailed description of database requirements and usage see section database.
Install AiiDA and its python dependencies¶
With the prerequisites installed, we can now download AiiDA itself and install it along with all its python dependencies. Create a directory where you want to install AiiDA and clone the repository:
$ mkdir <your_directory> $ cd <your_directory> $ git clone https://github.com/aiidateam/aiida_core
To prevent the python packages that AiiDA depends on, from clashing with the packages you already have installed on your system, we will install them in a virtual environment. For detailed information, see the section on virtual environments. To create a new virtual environment and activate it, run the following commands:
$ virtualenv ~/aiidapy $ source ~/aiidapy/bin/activate
This will create a directory in your home directory named
aiidapy where all the packages will be installed.
After activation, your prompt now should have
(aiidapy) in front of it, indicating that you are working in the virtual environment.
You may need to install
setuptools in your virtual environment in case the system or user version of these tools is old:
$ pip install -U setuptools pip
Finally, to install AiiDA, run the following command from the directory where you cloned the repository:
(aiidapy) $ pip install -e aiida_core
(In this example the AiiDA directory is in
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
advanced_plotting: tools for advanced plotting
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:
(aiidapy) $ pip install -e aiida_core[atomic_tools,docs,advanced_plotting]
If you are installing the optional
ssh_kerberos and you are on Ubuntu you might encounter an error related to the
To fix this you need to install the
sudo apt-get install libffi-dev libkrb5-dev
Configure the AiiDA installation¶
After successful installation, AiiDA needs to be configured, such as setting up a profile and creating a database, which can be done through AiiDA’s command line interface
For a fast and default setup use
verdi quicksetup and for greater control use
verdi setup (see verdi setup).
Here we will use the quicksetup by executing:
(aiidapy) $ verdi quicksetup
You will be asked for your user information. Be aware that this information will be associated with your data if you decide later to share it.
Alternatively you can give your information as commandline options (use
verdi quicksetup --help option for a list of options).
verdi setup used to be called
verdi install, but the new name better reflects the command’s purpose.
Congratulations, you should now have a working installation of AiiDA. You can verify that the installation was successful by running:
$ verdi profile list
This should list the profile that was just created by the
> quicksetup (DEFAULT) (DAEMON PROFILE)
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 ~/aiidapy/bin/activate
At this point, you can choose to read on for additional installation details and configuration options, or you can choose to start using AiiDA and go straight to the section Get started.