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comment out ambertools labelling test
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lilyminium committed Oct 22, 2024
1 parent 2f9a17f commit 4e30c47
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2 changes: 2 additions & 0 deletions openff/nagl/tests/label/test_labels.py
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@
LabelMultipleDipoles,
LabelMultipleESPs,
)
from openff.toolkit.utils import OPENEYE_AVAILABLE

pytest.importorskip("pyarrow")

Expand Down Expand Up @@ -102,6 +103,7 @@ def test_label_with_conformers_on_fly(self, small_dataset):
columns = ["mapped_smiles", "conformers", "n_conformers", "charges"]
assert small_dataset.dataset.schema.names == columns

@pytest.mark.skipif(not OPENEYE_AVAILABLE, reason="AmberTools fails on macOS-13 currently")
def test_label_alkane_dataset(self):
# test conformer generation and labelling
# as in examples
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8 changes: 0 additions & 8 deletions openff/nagl/tests/utils/test_openff.py
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Expand Up @@ -323,11 +323,3 @@ def test_split_up_molecule():
assert indices[2] == [7, 20, 21, 22, 23]
assert indices[3] == [8, 9, 10, 24, 25, 26, 27, 28, 29, 30]


@pytest.mark.skipif(not sum([OPENEYE_AVAILABLE, AMBERTOOLS_AVAILABLE]), reason="requires a charge toolkit")
def test_can_charge_methane():
# verify we can assign AM1 charges to methane
# See https://github.com/openforcefield/openff-nagl/issues/152 for more

mol = Molecule.from_smiles("C")
mol.assign_partial_charges("am1-mulliken")

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