def robocrystallographer(
structure: Structure,
condenser_kwargs: Optional[dict] = None,
describer_kwargs: Optional[dict] = None,
) -> str:
"""Gets the robocrystallographer description of a structure.
Args:
structure: A structure.
condenser_kwargs: Keyword arguments that will be passed to
:obj:`robocrys.condense.StructureCondenser`.
describer_kwargs: Keyword arguments that will be passed to
:obj:`robocrys.describe.StructureDescriber`.
Returns:
The description.
"""
condenser_kwargs = condenser_kwargs if condenser_kwargs else {}
describer_kwargs = describer_kwargs if describer_kwargs else {}
sc = StructureCondenser(**condenser_kwargs)
describer = StructureDescriber(**describer_kwargs)
if not any(
[hasattr(s, "oxi_state") for s in structure.composition.elements]):
try:
structure.add_oxidation_state_by_guess(max_sites=-80)
except ValueError:
warnings.warn("Could not add oxidation states!")
condensed_structure = sc.condense_structure(structure)
description = describer.describe(condensed_structure)
print(description)
return description
