nityasagarjena/aiida-vasp

A plugin to AiiDA for running simulations with VASP

AiiDA VASP plugin

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This is a plugin to AiiDA to run calculations with the ab-initio program VASP.

Please have a look at the AiiDA-VASP documentation for instructions on how to install and use the plugin.

Installing the plugin

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
   

5. Update the entry points that AiiDA are using:

   $ (aiida-vasp) reentry scan -r aiida
   

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.

Upgrading from AiiDA 1.x

At the moment, only the development version of the plugin supports aiida-core >= 2.0.1. If you are upgrading an existing AiiDA 1.x installation. Please upgrade aiida-core first and reinstall the plugin using:

$ pip install git+https://github.com/aiida-vasp/aiida-vasp.git@develop#egg=aiida-vasp

This ensures the installation of the latest development version and registers the entrypoints. You can verify the latter with:

$ verdi plugin list aiida.groups

and there should be entries of vasp.potcar. The aiida.workflows and aiida.calculations entrypoints can be checked in a similiar way.