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import pytest
from monty.serialization import loadfn
from emmet.core.molecules.summary import MoleculeSummaryDoc
@pytest.fixture(scope="session")
def docs_data(test_dir):
raw = loadfn(test_dir / "3dfd058d8b422143d386d1ec9a723987-C1Li1O3-m1-1.json.gz")
return raw
def test_summary_doc(docs_data):
summary_doc = MoleculeSummaryDoc.from_docs(
molecule_id="3dfd058d8b422143d386d1ec9a723987-C1Li1O3-m1-1", docs=docs_data
)
assert summary_doc.property_name == "summary"
assert summary_doc.electronic_energy is not None
assert summary_doc.total_enthalpy is not None
assert summary_doc.frequencies is not None
assert summary_doc.nbo_population is None
assert summary_doc.electron_affinity is None
assert summary_doc.bonds is not None
assert summary_doc.binding_data is None
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