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from datetime import datetime
import pytest
from pymatgen.core import Lattice, Structure
from pymatgen.util.provenance import Author, HistoryNode, StructureNL
from emmet.core.provenance import Database, ProvenanceDoc, SNLDict
@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
@pytest.fixture
def snls(structure):
docs = [
StructureNL(
structure,
authors=[Author("test{i}", "test@test.com").as_dict()],
history=[HistoryNode("nothing", "url.com", {})],
created_at=datetime.utcnow(),
references="",
).as_dict()
for i in range(3)
]
docs[0]["snl_id"] = "icsd-2"
docs[1]["snl_id"] = "user-1"
docs[2]["snl_id"] = "pf-3"
return [SNLDict(**d) for d in docs]
def test_from_snls(snls, structure):
doc = ProvenanceDoc.from_SNLs(
material_id="mp-3", structure=structure, snls=snls, deprecated=False
)
assert isinstance(doc, ProvenanceDoc)
assert doc.property_name == "provenance"
assert doc.material_id == "mp-3"
assert doc.theoretical is True
assert doc.database_IDs == {
Database.ICSD: ["icsd-2"],
Database.Pauling_Files: ["pf-3"],
}
# Test experimental detection
snls[0].about.history[0].description["experimental"] = True
assert (
ProvenanceDoc.from_SNLs(
material_id="mp-3", snls=snls, structure=structure, deprecated=False
).theoretical
is False
)
assert doc.dict(exclude_none=True)["property_name"] == "provenance"
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