Marnik Bercx

@sphuber let me know if you still want to have a look at this PR, but hopefully my beautiful and extensive testing convinces you that this is quality code. 😁

@sphuber after seeing a copy of this code in the `aiida-common-workflows` project, I think it's time to merge this pull request. This feature is already being used in production in...

Tests failing seem to be related to the same issue that caused the nightly build to fail. It seems to be a `pydantic` related error: ```python E pydantic.errors.ConfigError: duplicate validator...

I think the issue was related to https://github.com/pydantic/pydantic/issues/5821, i.e. a bug in `pydantic` version `1.10.X` in connection with `typing_extensions` `4.6.0`. Not 100% sure about the details, but should be fixed...

Hold it, still working on the documentation. 😅

Blocked since built on https://github.com/aiidateam/aiida-quantumespresso/pull/946

@sphuber I've still made a few changes/additions as I was working on the documentation for this: 1. Changed the name of the calculation function to `create_magnetic_configuration`. Although perhaps allotrope is...

I suppose this one will also fix #53?

And also #448?

@sphuber since I'm planning to (re)run a bunch of relaxation for the MC3D again shortly, I wanted to finally tackle the logic of the PwRelaxWorkChain as described in this issue....