atomate1 parity: exchange workflow

[esoteric-ephemera]

From matsci forum: atomate1 supported a Heisenberg exchange model workflow, but that feature set is lacking in atomate2 currently

Is there user interest in porting this workflow to atomate2? And would community members be interested in contributing this workflow?

[JaGeo]

It would be great to have all features from atomate1 avialable but nothing we would immediately need. (cc @kaueltzen)

Is the person in the forum maybe interested in implementing?

[JaGeo]

Ah, I should read...

I am happy to review and give pointers

[Luguza]

I am currently weighing my options, as I am on a time constraint with my thesis and have to be pragmatic. So if the atomate1 workflow still works without issues, I would stick with it. I am currently implementing it, but it is not straightforward. If I encounter any major blockers, I will reach out again, so we can discuss the workload that an implementation in atomate2 would require.

[JaGeo]

Sure. No worries! Just let us know how and if we can help

[Luguza]

@JaGeo @esoteric-ephemera
I first had to fix some issues in the underlying HeisenbergMapper from pymatgen and ended up refactoring most of the code. Therefore, I had to adjust the port of the ExchangeWF to work with the new interface. I would be very glad for your feedback on this. #1528