aiida-vasp 5.0.0
AiiDA plugin for running VASP calculations and workflows.
Requires Python: >=3.10
Keywords: aiida, plugin

# AiiDA VASP plugin

| Release |  [![PyPI](https://img.shields.io/pypi/v/aiida-vasp)](https://pypi.org/project/aiida-vasp/) | [![PyPI](https://img.shields.io/pypi/status/aiida-vasp )](https://pypi.org/project/aiida-vasp/)|
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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. Verify that the plugin is correctly installed:
   ```
   (aiida-vasp) $ verdi plugin list aiida.calculations
   ```
   which should give:
   ```bash
   Registered entry points for aiida.calculations:
   * core.arithmetic.add
   * core.templatereplacer
   * core.transfer
   * vasp.immigrant
   * vasp.neb
   * vasp.vasp
   * vasp.vasp2w90
   ```

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] has prerequisites that need 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.

> Legacy support: 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.

## Support

The development, maintenance and use of this plugin is considered a community effort. In order to facilitate 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.


[aiida]: https://www.aiida.net
[aiida documentation]: http://aiida-core.readthedocs.io/en/latest/
[aiida prerequisites]: https://aiida-core.readthedocs.io/en/latest/install/prerequisites.html
[aiida-vasp]: https://github.com/aiida-vasp/aiida-vasp
[aiida-vasp documentation]: https://aiida-vasp-plugin.readthedocs.io/en/latest/
[space on matrix]: https://matrix.to/#/#aiida-vasp:matrix.org
[vasp]: https://www.vasp.at