1. General notes

To utilize AiiDA-VASP you will need to make sure that:

  • You have a working AiiDA version >= 2 installation (see note).

  • You have setup a profile in AiiDA.

  • That you hold a valid VASP license and that VASP is installed on some computer, for instance a remote HPC cluster.

  • VASP >= 5.4.4 is used. The plugin has been tested with both VASP 5.4.4 and VASP 6 versions.

  • You have defined a computer where VASP is installed and that you can SSH to that computer without using a password.

Since AiiDA is continuously evolving, we do not give details on how to install and configure it here. Please consult the AiiDA documentation for details regarding this. In the documentation you will also find details on how to setup a profile and a computer. VASP is licensed software and you need to obtain your own VASP license. If you need to install VASP yourself or need to assist someone, for instance HPC maintenance staff, please consult the VASP wiki.

Note

We do have a compatibility release that supports AiiDA version 1.6.4, but this is not maintained. Also, we strongly recommend users to move to an AiiDA version >= 2.