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import pytest
from emmet.core.chemenv import ChemEnvDoc
from pymatgen.core import Structure
from . import test_structures
@pytest.mark.parametrize("structure", test_structures.values())
def test_chemenv(structure: Structure):
"""Very simple test to make sure this actually works"""
print(f"Should work : {structure.composition}")
doc = ChemEnvDoc.from_structure(
structure=structure, material_id=33, deprecated=False
)
valences = [getattr(site.specie, "oxi_state", None) for site in structure]
valences = [v for v in valences if v is not None]
if len(valences) == len(structure):
assert doc.model_dump()["warnings"] is None
# elif structure.composition.almost_equals(Composition("CsCl")):
# # We do not have reference polyhedra above a certain number of neighbors.
# # ChemEnv cannot deliver an answer without oxidation states.
# assert doc.model_dump()["warnings"] == "ChemEnv algorithm failed."
else:
assert (
doc.model_dump()["warnings"]
== "No oxidation states available. Cation-anion bonds cannot be identified."
)
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