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.


Please accept that the development of this plugin is a community effort and any error, bug or missing functionality that might appear is the responsibility of the individual user. If you detect something that needs to be improved we highly encourage to open an issue or even better, submit a pull request, where you try to fix the issue yourself. You can do this on our Github repository.


We are currently looking for additional developers. If you are interested, please open an issue on our repository on Github.


Please consider to open an issue instead of sending an email to the AiiDA mailing list if the issue is related to this plugin.

Also, please consider that AiiDA-VASP is no substitute for not knowing how to use VASP. If in doubt at any point of the VASP parts of the training material for AiiDA-VASP or when using AiiDA-VASP, consult for instance VASP lectures, VASP tutorials, VASP howtos, VASP tutorials using notebooks or VASP videos or ask experienced VASP users.