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_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 == 27.0
def test_structure_metadata(structure):
meta_doc = StructureMetadata.from_structure(structure)
assert meta_doc.nsites == 1
assert meta_doc.elements == ["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 == 27.0
assert meta_doc.density == 3.4345483027509993
assert meta_doc.density_atomic == 27.0
def from_structure( # type: ignore[override]
structure: Structure,
material_id: str,
fields: Optional[List[str]] = None,
**kwargs) -> "MaterialsDoc":
"""
Builds a materials document using the minimal amount of information
"""
meta = StructureMetadata.from_structure(structure, fields=fields)
ordering = CollinearMagneticStructureAnalyzer(structure).ordering
kwargs.update(**meta.dict())
if "last_updated" not in kwargs:
kwargs["last_updated"] = datetime.utcnow()
if "created_at" not in kwargs:
kwargs["created_at"] = datetime.utcnow()
return MaterialsDoc(structure=structure,
material_id=material_id,
ordering=ordering,
**kwargs)
def test_schema():
StructureMetadata.schema()