Adapting and Extending

When developing calculation or workchain plug-ins it should be kept in mind, that to be successfully shared with other researchers, they need to have access to the plug-in as well. This means that any plug-in should ideally be contributed to the official AiiDA-VASP repository.

Another consideration is that changing a calculation or workchain that has already been used may break provenance, so proceed with extreme caution.

In order to adapt and / or extend the plug-in’s calculations and workchains, one should be familiar with the plug-in developer section of the AiiDA documentation.

Also we would encourage users to focus on writing workchains that uses Converge workchain or at least, the very minimal VASP workchain as the workchain that is used to fetch VASP results and as an entry point to the VASP calculation.