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import pytest
from pymatgen.core import Element, Lattice, Structure
from emmet.core.structure import StructureMetadata
from emmet.core.symmetry import CrystalSystem, SymmetryData
@pytest.fixture
def structure():
test_latt = Lattice.cubic(3.0)
test_struc = Structure(lattice=test_latt, species=["Fe"], coords=[[0, 0, 0]])
return test_struc
def test_symmetry(structure):
symm_doc = SymmetryData.from_structure(structure)
assert symm_doc.number == 221
assert symm_doc.point_group == "m-3m"
assert symm_doc.symbol == "Pm-3m"
assert symm_doc.crystal_system == CrystalSystem.cubic
assert symm_doc.model_dump()["crystal_system"] == CrystalSystem.cubic
assert str(symm_doc.model_dump()["crystal_system"]) == "Cubic"
def test_structure_metadata(structure):
meta_doc = StructureMetadata.from_structure(structure)
assert meta_doc.nsites == 1
assert meta_doc.elements == [Element.Fe]
assert meta_doc.nelements == 1
assert meta_doc.formula_pretty == "Fe"
assert meta_doc.formula_anonymous == "A"
assert meta_doc.chemsys == "Fe"
assert meta_doc.volume == pytest.approx(27.0)
assert meta_doc.density == pytest.approx(3.4345483027509993)
assert meta_doc.density_atomic == pytest.approx(27.0)
def test_structure_metadata_fewer_fields(structure):
meta_doc = StructureMetadata.from_structure(
structure, fields=["nsites", "nelements", "volume"]
)
assert meta_doc.nsites == 1
assert meta_doc.nelements == 1
assert meta_doc.volume == pytest.approx(27.0)
def test_composition(structure):
meta_doc = StructureMetadata.from_structure(structure)
comp_meta_doc = StructureMetadata.from_composition(structure.composition)
assert meta_doc.elements == comp_meta_doc.elements
assert meta_doc.nelements == comp_meta_doc.nelements
assert meta_doc.formula_pretty == comp_meta_doc.formula_pretty
assert meta_doc.formula_anonymous == comp_meta_doc.formula_anonymous
assert meta_doc.chemsys == comp_meta_doc.chemsys
def test_schema():
StructureMetadata.schema()
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