diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 6257153c2..7b76ac26e 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -12,7 +12,7 @@ repos: hooks: - id: add-trailing-comma - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.16.5 + rev: v0.16.7 hooks: - id: ruff-check args: ["--fix"] @@ -28,11 +28,11 @@ repos: - id: nbstripout files: ^examples - repo: https://github.com/tox-dev/pyproject-fmt - rev: v2.29.2 + rev: v2.29.4 hooks: - id: pyproject-fmt - repo: https://github.com/tombi-toml/tombi-pre-commit - rev: v1.5.0 + rev: v1.5.5 hooks: - id: tombi-format args: ["--offline"] diff --git a/openff/interchange/_tests/test_issues.py b/openff/interchange/_tests/test_issues.py index 61db6a72d..3a6d82d06 100644 --- a/openff/interchange/_tests/test_issues.py +++ b/openff/interchange/_tests/test_issues.py @@ -16,21 +16,19 @@ from openff.interchange.warnings import PresetChargesAndVirtualSitesWarning -def test_issue_723(): +def test_issue_723(sage): parmed = pytest.importorskip("parmed") - force_field = ForceField("openff-2.1.0.offxml") - molecule = Molecule.from_smiles("C#N") - molecule.generate_conformers(n_conformers=1) - - force_field.create_interchange(molecule.to_topology()).to_top("_x.top") + sage.create_interchange( + MoleculeWithConformer.from_smiles("C#N").to_topology(), + ).to_top("_x.top") parmed.load_file("_x.top") @pytest.mark.skipif(not has_executable("packmol"), reason="Packmol is not installed") @pytest.mark.parametrize("pack", [True, False]) -def test_issue_1022(pack): +def test_issue_1022(sage, pack): topology = Topology.from_molecules( [ MoleculeWithConformer.from_smiles(smi) @@ -54,11 +52,12 @@ def test_issue_1022(pack): box_vectors=topology.box_vectors, ) - force_field = ForceField( - "openff-2.0.0.offxml", - get_data_file_path( - "example-sigma-hole-bromine.offxml", - "openff.interchange._tests.data", + force_field = sage.combine( + ForceField( + get_data_file_path( + "example-sigma-hole-bromine.offxml", + "openff.interchange._tests.data", + ), ), ) @@ -116,7 +115,7 @@ def test_issue_1031(): assert atom_name in openff_atom_names -def test_issue_1049(): +def test_issue_1049(sage): pytest.importorskip("openmm") topology = Topology.from_molecules( @@ -127,7 +126,7 @@ def test_issue_1049(): ], ) - interchange = ForceField("openff-2.2.0.offxml", "opc.offxml").create_interchange(topology) + interchange = sage.combine(ForceField("opc.offxml")).create_interchange(topology) openmm_topology = interchange.to_openmm_topology() openmm_system = interchange.to_openmm_system() @@ -387,7 +386,7 @@ def test_issue_1234_openmm(sage, valence_handler): assert abs(original_energy - new_energy) > 0.1 -def test_clear_caches_with_dead_weakref_proxy(): +def test_clear_caches_with_dead_weakref_proxy(sage): """Reproduce a bug where _clear_caches raises ReferenceError when dead weakref proxies exist in gc.get_objects(). See https://github.com/openforcefield/openff-interchange/issues/1453 @@ -406,10 +405,9 @@ class _Dummy: gc.collect() molecule = MoleculeWithConformer.from_smiles("C") - force_field = ForceField("openff-2.2.0.offxml") # This raised ReferenceError before the fix - Interchange.from_smirnoff(force_field=force_field, topology=[molecule]) + sage.create_interchange(molecule.to_topology()) def test_issue_1461(sage, opc, ethanol): diff --git a/openff/interchange/_tests/unit_tests/interop/amber/export/test_export.py b/openff/interchange/_tests/unit_tests/interop/amber/export/test_export.py index 36dd9c23e..eeb71e395 100644 --- a/openff/interchange/_tests/unit_tests/interop/amber/export/test_export.py +++ b/openff/interchange/_tests/unit_tests/interop/amber/export/test_export.py @@ -28,7 +28,7 @@ "c1ccc2ccccc2c1", ], ) -def test_atom_names_with_padding(molecule): +def test_atom_names_with_padding(sage, molecule): # pytest processes fixtures before the decorator can be applied parmed = pytest.importorskip("parmed") @@ -46,10 +46,7 @@ def test_atom_names_with_padding(molecule): molecule = Molecule.from_smiles(molecule) # Unclear if the toolkit will always load PDBs with padded whitespace in name - Interchange.from_smirnoff( - ForceField("openff-2.0.0.offxml"), - molecule.to_topology(), - ).to_prmtop("tmp.prmtop") + sage.create_interchange(molecule.to_topology()).to_prmtop("tmp.prmtop") # Loading with ParmEd striggers #679 if exclusions lists are wrong parmed.load_file("tmp.prmtop") diff --git a/openff/interchange/_tests/unit_tests/operations/test_combine.py b/openff/interchange/_tests/unit_tests/operations/test_combine.py index 752cf2808..eef1a7fce 100644 --- a/openff/interchange/_tests/unit_tests/operations/test_combine.py +++ b/openff/interchange/_tests/unit_tests/operations/test_combine.py @@ -348,8 +348,8 @@ def test_combine_twice(self, sage, methane, ethanol, water_dimer): ic2["Electrostatics"].get_charge_array(), ic3["Electrostatics"].get_charge_array(), ], - ), - ic4["Electrostatics"].get_charge_array(), + ).m, + ic4["Electrostatics"].get_charge_array().m, ) def test_combine_from_openmm_add_nagl_to_openmm(self, sage, ethanol): diff --git a/openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py b/openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py index 4e7211646..cff733a65 100644 --- a/openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py +++ b/openff/interchange/_tests/unit_tests/smirnoff/test_nonbonded.py @@ -373,7 +373,7 @@ def test_nagl_charges_precedence_over_am1bcc(self, sage, hexane_diol): assigned_charges = interchange["Electrostatics"].get_charge_array() # Should match NAGL charges, not AM1BCC - numpy.testing.assert_allclose(assigned_charges, nagl_charges) + numpy.testing.assert_allclose(assigned_charges.m, nagl_charges) def test_library_charges_precedence_over_nagl(self, sage, methane): """Test that LibraryCharges takes precedence over NAGLCharges.""" @@ -391,7 +391,7 @@ def test_library_charges_precedence_over_nagl(self, sage, methane): # Should match library charges expected_charges = [-0.2, 0.05, 0.05, 0.05, 0.05] - numpy.testing.assert_allclose(assigned_charges, expected_charges) + numpy.testing.assert_allclose(assigned_charges.m, expected_charges) def test_nagl_charges_precedence_over_charge_increments(self, sage, hexane_diol): """Test that NAGLCharges takes precedence over ChargeIncrementModel as base charges.""" @@ -411,7 +411,7 @@ def test_nagl_charges_precedence_over_charge_increments(self, sage, hexane_diol) assigned_charges = interchange["Electrostatics"].get_charge_array() # Should match NAGL charges, not formal charges - numpy.testing.assert_allclose(assigned_charges, nagl_charges) + numpy.testing.assert_allclose(assigned_charges.m, nagl_charges) @skip_if_missing("openff.nagl") @@ -512,7 +512,7 @@ def test_nagl_charges_identical_molecules_same_charges(self): mol2_charges = assigned_charges[molecule1.n_atoms :] # Should be identical - numpy.testing.assert_allclose(mol1_charges, mol2_charges) + numpy.testing.assert_allclose(mol1_charges.m, mol2_charges.m) def test_nagl_charges_with_charge_from_molecules(self, sage, hexane_diol): """Test that charge_from_molecules takes precedence over NAGLCharges.""" diff --git a/openff/interchange/_tests/unit_tests/test_annotations.py b/openff/interchange/_tests/unit_tests/test_annotations.py index b4f7e05e7..b80850f69 100644 --- a/openff/interchange/_tests/unit_tests/test_annotations.py +++ b/openff/interchange/_tests/unit_tests/test_annotations.py @@ -48,7 +48,7 @@ class M(_BaseModel): assert str(box.units) == "nanometer" assert box.shape == (3, 3) - numpy.testing.assert_allclose(box, box * numpy.eye(3)) + numpy.testing.assert_allclose(box.m, (box * numpy.eye(3)).m) def test_ndarray_to_nanometer_quantity_array(self): class M(_BaseModel): diff --git a/openff/interchange/components/interchange.py b/openff/interchange/components/interchange.py index d9e546db7..d3b0ddbe0 100644 --- a/openff/interchange/components/interchange.py +++ b/openff/interchange/components/interchange.py @@ -77,7 +77,7 @@ class Interchange(_BaseModel): Create an ``Interchange`` from an OpenFF ``ForceField`` and ``Molecule`` >>> from openff.toolkit import ForceField, Molecule - >>> sage = ForceField("openff-2.2.0.offxml") + >>> sage = ForceField("openff-2.3.0.offxml") >>> top = Molecule.from_smiles("CCC").to_topology() >>> interchange = sage.create_interchange(top) @@ -156,7 +156,7 @@ def from_smirnoff( >>> from openff.toolkit import ForceField, Molecule >>> mol = Molecule.from_smiles("CC") >>> mol.generate_conformers(n_conformers=1) - >>> sage = ForceField("openff-2.0.0.offxml") + >>> sage = ForceField("openff-2.3.0.offxml") >>> interchange = sage.create_interchange(mol.to_topology()) >>> interchange Interchange with 7 collections, non-periodic topology with 8 atoms. diff --git a/pixi.lock b/pixi.lock index 4fa774faf..7e425fdf6 100644 --- a/pixi.lock +++ b/pixi.lock @@ -44,11 +44,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cmake-4.4.3-hff7ac6b_0.conda - 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