1. General notes about the setup

Please consider that AiiDA have prerequisites that needs to be installed and ensured working. Consult AiiDA prerequisites and follow the instructions therein. Typically, on a standard Linux installation, like a modern Ubuntu, Fedora or similar distribution, the only thing you need to install on top of a development workstation install of said Linux distributions is RabbitMQ, in addition to installing a PostgreSQL server and setting up a PostgreSQL database on the server. Both the RabbitMQ and PostgreSQL server can be hosted on a different computer than the one you run AiiDA on, but we will not cover such installation procedures in this documentation.

Please consider to work on a bleeding distribution of Fedora or Ubuntu. You can make it work on CentOS or other long term stable releases, but it requires more knowledge of the users to update system packages.

AiiDA and AiiDA-VASP relies heavily on the Python framework and it is thus recommended to install it into a virtual environment that is dedicated to it. If you already use Python chances are you have a working system to manage your virtual environments, maybe even a favorite. Note that AiiDA as well AiiDA-VASP are tested with both virtualenv, conda and virtualenvwrapper. Since Python 2 is soon to be deprecated the documentation is written assuming Python 3.5 or later is present and working. However, AiiDA is compatible with Python 2, while the plugin AiiDA-VASP is not.

Note

As previously mentioned we will try to give commands valid for both the regular Python virtualenv and Conda virtual environments. Users would have to choose which approach to use based on their computer setup and personal/institutional preferences. One reason to use Conda is that it is easy to manage and install a PostgreSQL database as a non-privileged user. However, the user still needs to be a privileged user to install RabbitMQ. We thus believe the choice of using the standard virtualenv or Conda is more dependent on other activities you are doing.

When the virtual environment, the required prerequisites for AiiDA and AiiDA itself are installed and configured, a profile, a computer and a code needs to be configured in AiiDA.

The documentation gives information on how to go from a clean system to the very end, which is to launch a test calculation using AiiDA-VASP. If there is a difference in the system commands between Linux distros, all commands we give are based on Fedora 30.

If at any point you need more information, please consult the general AiiDA-VASP documentation. In case you have already configured a profile and a computer please skip to the step which creates a code. It is highly unlikely that you need help with the installation of AiiDA-VASP and already have a VASP code configured in AiiDA. In case that is indeed so, please skip this step and launch your first test calculation and then consider to continue on with the tutorial steps to learn more about the plugin.