Implement CommonBandsWorkChain for FLEUR

aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

https://aiida-common-workflows.readthedocs.io

MIT License

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Implement CommonBandsWorkChain for FLEUR #259

Open janssenhenning opened 2 years ago

janssenhenning commented 2 years ago

Adds the FleurCommonBandsWorkChain and input generator.

One note:

I noticed while testing, that the engines input cannot be omitted as the get_builder() method will raise an error that engines.bands.code is missing. But the implementations I used as a reference seem to handle this case at least partially. Is this wanted behaviour?

janssenhenning commented 2 years ago

@bosonie @sphuber I, unfortunately, cannot request a review directly so I'm pinging here. I think to request a review I also need to be approved first.