Add missing MPSCANRelaxSet.yaml parameters and alphabetize

[Andrew-S-Rosen]

Tagging @esoteric-ephemera for review, @utf for context, and @shyuep & @mkhorton as code owners of the MP sets.

This PR ensures that the MPSCANRelaxSet.yaml in Pymatgen matches the BaseMPR2SCANRelaxSet.yaml used in Atomate2 (and thereby, in MP production calculations). Namely, the MPSCANRelaxSet.yaml in pymatgen was missing the "sensible defaults" added by @esoteric-ephemera, which includes: ISMEAR: 0, KSPACING: 0.22, SIGMA: 0.05. Everything else is just a reordering for alphabetization purposes.

[Andrew-S-Rosen]

@esoteric-ephemera --- I see the thumbs up. Does that mean this is good to go, or are you still planning to review this?

[mkhorton]

Looks good to me. I think ISMEAR was probably omitted since this was intended to be set dynamically based on gap. I have no objection to include a default value.

I believe there was also some talk about switching LREAL to False, but this might require a separate, updated input set, since it would technically break compatibility with the published input set.

[esoteric-ephemera]

@Andrew-S-Rosen thanks for putting this together! @mkhorton, yeah for the new input sets, putting them in a separate PR would be good. I'll reach out to the foundation soonish with that

[Andrew-S-Rosen]

Great, thank you both! I also agree that some minor modifications should be made but that will be elsewhere.

@shyuep, I think we have the necessary blessings for this one.

[Andrew-S-Rosen]

@janosh should I update the hash?

[janosh]

yes please