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Add test getting QM/MM energies
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mattwthompson committed Feb 16, 2024
1 parent 1b5447f commit bc7322b
Showing 1 changed file with 32 additions and 0 deletions.
32 changes: 32 additions & 0 deletions ibstore/_tests/unit_tests/test_store.py
Original file line number Diff line number Diff line change
Expand Up @@ -140,3 +140,35 @@ def test_get_qm_conformer_records_by_molecule_id(small_store, diphenylvinylbenze
assert Molecule.from_mapped_smiles(record.mapped_smiles).is_isomorphic_with(
diphenylvinylbenzene,
)


@pytest.mark.parametrize(("molecule_id", "expected_len"), [(28, 1), (40, 9)])
def test_get_mm_energies_by_molecule_id(
small_store,
molecule_id,
expected_len,
):
"""Trigger issue #16."""
energies = small_store.get_mm_energies_by_molecule_id(
molecule_id,
force_field="openff-2.0.0",
)

for energy in energies:
assert isinstance(energy, float)

assert len(energies) == expected_len


@pytest.mark.parametrize(("molecule_id", "expected_len"), [(28, 1), (40, 9)])
def test_get_qm_energies_by_molecule_id(
small_store,
molecule_id,
expected_len,
):
energies = small_store.get_qm_energies_by_molecule_id(molecule_id)

for energy in energies:
assert isinstance(energy, float)

assert len(energies) == expected_len

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