Workflows

The Workchain class is the central piece that enables workflows to be run with aiida-vasp. By composing one or several Workchain classes, one can make a workflow. As single WorkChain class may launch one or several calculations, or it may launch children WorkChains to achieve the designed functionality.

For any short-running python code, the workchain can run them directly as calcfunction or calcfunction directly, and the provenance will be recorded accordingly.

It is important to note that however, long-running computational should not but run directly in the code that it will delay or block the operation of the daemon.

We would like to encourage users to build workchains and/or compose existing ones into more advanced workflows that we can all share and benefit from. You may want to visit this page to learn more about WorkChains and how to build them.

One should note that the advantage of using a provenance-preserving engine like AiiDA is that you do not have to define a workflow in order to have the calculations steps recorded and stored. It is perfectly fine to conduct exploration studies using the basic workchains and use calcfunction to link the outputs/inputs together for provenance.