aiida-vasp 5.0.0

AiiDA plugin for running VASP calculations and workflows.

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. Verify that the plugin is correctly installed:

   (aiida-vasp) $ verdi plugin list aiida.calculations
   

   which should give:

   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.