[WIP] Initial sketch of MagneticOrderingsMaker

[mkhorton]

Summary

Not ready for review yet, will keep PR open as I develop.

This PR will be for a magnetic orderings workflow, ported from MagneticOrderingsWf:

https://github.com/hackingmaterials/atomate/blob/main/atomate/vasp/workflows/base/magnetism.py#L109

This is largely following ElasticRelaxMaker as an example.

Additional dependencies introduced (if any)

• List all new dependencies needed and justify why. While adding dependencies that bring
  significantly useful functionality is perfectly fine, adding ones that add trivial
  functionality, e.g., to use one single easily implementable function, is frowned upon.
  Provide a justification why that dependency is needed. Especially frowned upon are
  circular dependencies.

TODO (if any)

• Write minimally-working flow
• Add test case (likely NiO, small enumeration)
• Resolve TODOs in code (likely cases where I still need to understand best practices here)
• Ensure atomate.common.schema.MagnetismDocument is sufficient general, and integrates nicely with emmet builders

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.

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[codecov-commenter]

Codecov Report

Merging #39 (fdfd7da) into main (ce31ec0) will decrease coverage by 1.49%.
The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main      #39      +/-   ##
==========================================
- Coverage   70.65%   69.15%   -1.50%     
==========================================
  Files          46       49       +3     
  Lines        3973     4069      +96     
  Branches      622      633      +11     
==========================================
+ Hits         2807     2814       +7     
- Misses       1006     1094      +88     
- Partials      160      161       +1     

Impacted Files	Coverage Δ
src/atomate2/common/schemas/magnetism.py	0.00% <0.00%> (ø)
src/atomate2/vasp/flows/magnetism.py	0.00% <0.00%> (ø)
src/atomate2/vasp/jobs/magnetism.py	0.00% <0.00%> (ø)
src/atomate2/vasp/files.py	92.18% <0.00%> (-0.67%)	⬇️

[mattmcdermott]

@mkhorton @utf
I will happily take this over if you guys are okay with it! I want to run some magnetic ordering workflows right now and figured it was worth finalizing Matt's PR :)

Anything I should know in particular about this? Do you want it to be a common workflow independent of the DFT code or is it okay living in the vasp module?

[mkhorton]

That would be very kind! No preference on location, it's probably possible to generalise without much difficulty, but would be easier to write in a VASP-specific way.

I don't think this affects any of @guymoore13's effort, but nevertheless tagging him just in case, since he's custodian of the other (future) magnetic workflows.

[mkhorton]

Btw I'm happy to review/offer comments if you do take this on.

[mattmcdermott]

Happy to help! You have a great draft to work with.

I could probably make this a common workflow without too much difficulty.

And I appreciate the help with reviewing!

[Zhuoying]

@mattmcdermott has taken over this PR in PR #432 with comments reviewed by @mkhorton, so close it here.