Welcome to AiiDA-VASP’s documentation!

AiiDA-VASP is a plug-in for the workflow management and data provenance tracking framework AiiDA. It provides the classes AiiDA needs to run simulations using VASP (Vienna Ab initio Simulation Package). VASP is a program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. For detailed documentation on using VASP take a look in their VASP wiki.

AiiDA-VASP is under active development, check out the changelog.

The plugin is only tested with VASP 5.4.4 and is compatible with Python>=3.5.

Warning

If you export any calculation done with the plugin the POTCAR file will be in the export file. Please remember that this file is protected by license and make sure all your actions in this process does not void this license. We take no responsibility and making sure the license if obeyed at all times is a user responsibility. We are currently working on a solution where it is going to be possible to export data that does not contain the POTCAR file (but it will re-link itself to the right POTCAR content on import, assuming the exact same file is present in the database).

General comments about the user documentation and support

We will try to keep the documentation updated for both the standard Python and the Conda virtual environment. In order to make this as clear as possible, we have opted for the following syntax:

$ commands in a standard Linux console, used together with the standard Python virtual environment

% commands in the Conda console, used together with the Conda virtual environment

%/$ same commands in the Conda console or standard Linux console

# commands executed in the Postgresql interactive terminal

As such, whenever needed, we will try to keep parallel documentation on this. If you are on a Conda platform, please follow the commands prepended with %. Similarly you follow the commands with a $ prepended if you are using the standard Python virtual enviroments. In case the commands are the same for both cases, %/$ is prepended to the commands. The commands executed in the Postgresql interactive terminal (psql) should be similar between the two.