================= 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

.. Keep this comment as it is used for including these steps in the install section of the docs. It includes everything past the next line. Start installation description

#. 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

#. Otherwise, set up a new virtual environment::

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

#. And then enable the newly installed virtual environment::

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

#. 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.

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Support

.. Start support description

The development, maintenance and use of this plugin is considered a community effort. In order to facilitate for the community to contribute, we have established a space on Matrix_ that users can use to communicate. We encourage users to help each other. In addition, the development team is present in the space and users are free to ask. First consult the documentation of both AiiDA-VASP documentation_ and AiiDA documentation_ and also consider that the developers are not paid for this work. Please respect potential lead times in getting answers and be polite.

.. End support description

.. _space on Matrix: https://matrix.to/#/#aiida-vasp:matrix.org .. _AiiDA-VASP documentation: https://aiida-vasp.readthedocs.io/en/latest/ .. _AiiDA: https://www.aiida.net .. _VASP: https://www.vasp.at .. _AiiDA documentation: http://aiida-core.readthedocs.io/en/latest/ .. _AiiDA-VASP: https://github.com/aiida-vasp/aiida-vasp .. _AiiDA prerequisites: https://aiida-core.readthedocs.io/en/latest/install/prerequisites.html