Add modification to aims input to match atomate2 magnetic order script

[tpurcell90]

How it deals with spins is not through magmoms, but FHI-aims uses magmoms exclusively

Summary

Modifying FHI-aims inputs to work with the magnetism workflows in atomate2

Todos

If this is work in progress, what else needs to be done?

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

[tpurcell90]

ready for review

[mkhorton]

Thanks for the PR @tpurcell90, can you expand on:

How it deals with spins is not through magmoms, but FHI-aims uses magmoms exclusively

I'm not sure I understand, apologies.

[tpurcell90]

Can this be merged in?

[tpurcell90]

@mkhorton @shyuep @janosh Can this be merged in once I resolve the conflicts?

[janosh]

i'd be happy to merge but i think @mkhorton is much more knowledgeable here. so would be good to get his approval. any remaining concerns @mkhorton?

[tpurcell90]

Test passed locally will check if they pass here ready for review

[janosh]

minor nitpicks

[tpurcell90]

I should have incorporated all of the suggestions from @janosh

[mkhorton]

Thanks for your patience during review @tpurcell90, appreciate your PR!

[janosh]

missed a few typos in my review. fixed in 149e115.

@tpurcell90 I noticed that it might make more sense to turn AimsSpeciesFile into a dataclass instead of implementing total ordering manually:

pymatgen/src/pymatgen/io/aims/inputs.py

Lines 708 to 737 in 149e115

	def __eq__(self, other: object) -> bool:
	"""True if two species are equal."""
	if not isinstance(other, AimsSpeciesFile):
	return NotImplemented
	return self.data == other.data
	def __lt__(self, other: object) -> bool:
	"""True if self is less than other."""
	if not isinstance(other, AimsSpeciesFile):
	return NotImplemented
	return self.data < other.data
	def __le__(self, other: object) -> bool:
	"""True if self is less than or equal to other."""
	if not isinstance(other, AimsSpeciesFile):
	return NotImplemented
	return self.data <= other.data
	def __gt__(self, other: object) -> bool:
	"""True if self is greater than other."""
	if not isinstance(other, AimsSpeciesFile):
	return NotImplemented
	return self.data > other.data
	def __ge__(self, other: object) -> bool:
	"""True if self is greater than or equal to other."""
	if not isinstance(other, AimsSpeciesFile):
	return NotImplemented
	return self.data >= other.data

[tpurcell90]

I made it a dataclass in a separate PR