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import pytest
from monty.serialization import loadfn
from emmet.core.qchem.task import TaskDocument
from emmet.core.molecules.orbitals import OrbitalDoc
@pytest.fixture(scope="session")
def closed_shell(test_dir):
task = TaskDocument(**loadfn((test_dir / "closed_shell_nbo_task.json.gz")))
return task
@pytest.fixture(scope="session")
def open_shell(test_dir):
task = TaskDocument(**loadfn((test_dir / "open_shell_nbo_task.json.gz")))
return task
def test_orbital(closed_shell, open_shell):
# Test closed-shell NBO parsing
doc = OrbitalDoc.from_task(
closed_shell, "b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2", deprecated=False
)
assert doc.property_name == "natural bonding orbitals"
assert doc.open_shell is False
assert len(doc.nbo_population) == len(closed_shell.output.initial_molecule)
assert doc.nbo_population[0].valence_electrons == pytest.approx(2.75426)
assert len(doc.nbo_lone_pairs) == 3
assert doc.nbo_lone_pairs[0].s_character == pytest.approx(0.02)
assert doc.nbo_lone_pairs[0].atom_index == 0
assert len(doc.nbo_bonds) == 10
assert doc.nbo_bonds[0].atom1_s_character == pytest.approx(29.93)
assert doc.nbo_bonds[0].atom1_index == 0
assert doc.nbo_bonds[0].atom2_index == 3
assert len(doc.nbo_interactions) == 95
assert doc.nbo_interactions[0].donor_index == 8
assert doc.nbo_interactions[0].acceptor_index == 19
assert doc.nbo_interactions[0].energy_difference == pytest.approx(0.95)
assert doc.alpha_population is None
assert doc.beta_population is None
# Test open-shell NBO parsing
doc = OrbitalDoc.from_task(
open_shell, "b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2", deprecated=False
)
assert doc.open_shell is True
assert len(doc.nbo_population) == len(open_shell.output.initial_molecule)
assert doc.alpha_population is not None
assert doc.beta_population is not None
assert doc.nbo_lone_pairs is None
assert doc.nbo_bonds is None
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