2. Install the pluginΒΆ

Here we will simply install the plugin before continuing.

  1. If you are already using AiiDA, simply activate the virtual environment associated with it, here assumed to be located in ~/env/aiida-vasp:

    $ source ~/env/aiida-vasp/bin/activate

  2. Otherwise, set up a new virtual environment:

    $ python -m venv ~/env/aiida-vasp

  3. And then enable the newly installed virtual environment:

    $ source ~/env/aiida-vasp/bin/activate

  4. Install the AiiDA-VASP plugin (and AiiDA if that is not already installed):

    $ (aiida-vasp) pip install aiida-vasp

If you need to install the compatibility release of AiiDA-VASP which works with AiiDA 1.6.4 you should instead install the plugin using pip install aiida-vasp=2.2, but this is not recommended and only mentioned for legacy support. For the legacy version you also most likely have to run reentry scan -r aiida after installing the plugin.

This will automatically install the AiiDA python package(s) as well as any other dependencies of the plugin and register all the plugin classes with AiiDA.

Please consider that AiiDA have prerequisite that needs to be installed and ensured working. The steps above will not take care of this for you. Please consult AiiDA prerequisites and follow the instructions therein.