From 68e1a31b2012f58487b26fadabd09e7f24a7350c Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Wed, 10 Apr 2024 16:03:56 +0100 Subject: [PATCH 1/2] Update models.py --- gufe/settings/models.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/gufe/settings/models.py b/gufe/settings/models.py index c7741443..08d3973c 100644 --- a/gufe/settings/models.py +++ b/gufe/settings/models.py @@ -166,7 +166,7 @@ class Config: ] """List of force field paths for all components except :class:`SmallMoleculeComponent` """ - small_molecule_forcefield: str = "openff-2.0.0" # other default ideas 'openff-2.0.0', 'gaff-2.11', 'espaloma-0.2.0' + small_molecule_forcefield: str = "openff-2.1.1" # other default ideas 'openff-2.0.0', 'gaff-2.11', 'espaloma-0.2.0' """Name of the force field to be used for :class:`SmallMoleculeComponent` """ nonbonded_method = 'PME' From 0b47e8a8bd071033876f0ee8f99b259223914dec Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 11 Apr 2024 14:27:22 +0100 Subject: [PATCH 2/2] update tests for off version bump --- gufe/tests/test_alchemicalnetwork.py | 4 ++-- gufe/tests/test_custom_json.py | 2 +- gufe/tests/test_protocol.py | 4 ++-- gufe/tests/test_transformation.py | 8 ++++---- 4 files changed, 9 insertions(+), 9 deletions(-) diff --git a/gufe/tests/test_alchemicalnetwork.py b/gufe/tests/test_alchemicalnetwork.py index 0f5bc974..2fefdf7b 100644 --- a/gufe/tests/test_alchemicalnetwork.py +++ b/gufe/tests/test_alchemicalnetwork.py @@ -13,8 +13,8 @@ class TestAlchemicalNetwork(GufeTokenizableTestsMixin): cls = AlchemicalNetwork - key = "AlchemicalNetwork-c8978da28ad4b24f3a790853c9db2ee5" - repr = "" + key = "AlchemicalNetwork-a6869a43fc26ab0b159dfee489616109" + repr = "" @pytest.fixture def instance(self, benzene_variants_star_map): diff --git a/gufe/tests/test_custom_json.py b/gufe/tests/test_custom_json.py index 093f2ed4..9d4eebe1 100644 --- a/gufe/tests/test_custom_json.py +++ b/gufe/tests/test_custom_json.py @@ -219,7 +219,7 @@ def setup_method(self): "amber/tip3p_HFE_multivalent.xml", "amber/phosaa10.xml", ], - "small_molecule_forcefield": "openff-2.0.0", + "small_molecule_forcefield": "openff-2.1.1", "nonbonded_method": "PME", "nonbonded_cutoff": {':is_custom:': True, 'magnitude': 1.0, diff --git a/gufe/tests/test_protocol.py b/gufe/tests/test_protocol.py index 5ce1aa49..3e4dc382 100644 --- a/gufe/tests/test_protocol.py +++ b/gufe/tests/test_protocol.py @@ -203,8 +203,8 @@ def _create( class TestProtocol(GufeTokenizableTestsMixin): cls = DummyProtocol - key = "DummyProtocol-140583b69a04f875265977f9e5f114d8" - repr = "" + key = "DummyProtocol-d01baed9cf2500c393bd6ddb35ee38aa" + repr = "" @pytest.fixture def instance(self): return DummyProtocol(settings=DummyProtocol.default_settings()) diff --git a/gufe/tests/test_transformation.py b/gufe/tests/test_transformation.py index ef10a562..ea53a582 100644 --- a/gufe/tests/test_transformation.py +++ b/gufe/tests/test_transformation.py @@ -31,8 +31,8 @@ def complex_equilibrium(solvated_complex): class TestTransformation(GufeTokenizableTestsMixin): cls = Transformation - key = "Transformation-2a94af9c426014a912d61ed5b19ca457" - repr = "Transformation(stateA=ChemicalSystem(name=, components={'ligand': SmallMoleculeComponent(name=toluene), 'solvent': SolventComponent(name=O, K+, Cl-)}), stateB=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), protocol=)" + key = "Transformation-3e001d3eaa6eb0cb1a77f6460f3f6f29" + repr = "Transformation(stateA=ChemicalSystem(name=, components={'ligand': SmallMoleculeComponent(name=toluene), 'solvent': SolventComponent(name=O, K+, Cl-)}), stateB=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), protocol=)" @pytest.fixture def instance(self, absolute_transformation): @@ -141,8 +141,8 @@ def test_deprecation_warning_on_dict_mapping(self, solvated_ligand, solvated_com class TestNonTransformation(GufeTokenizableTestsMixin): cls = NonTransformation - key = "NonTransformation-943a2add20d0a1cc048e998f94ed6071" - repr = "NonTransformation(stateA=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), stateB=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), protocol=)" + key = "NonTransformation-5fe8c396da48515ad75acc7cb5d02607" + repr = "NonTransformation(stateA=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), stateB=ChemicalSystem(name=, components={'protein': ProteinComponent(name=), 'solvent': SolventComponent(name=O, K+, Cl-), 'ligand': SmallMoleculeComponent(name=toluene)}), protocol=)" @pytest.fixture def instance(self, complex_equilibrium):