diff --git a/absolv/models.py b/absolv/models.py index 60c1e8e..8d62895 100644 --- a/absolv/models.py +++ b/absolv/models.py @@ -214,7 +214,7 @@ class EquilibriumProtocol(BaseModel): ) sampler: Literal["independent", "repex"] = Field( - "independent", + "repex", description="The mode in which to sample each of the different lambda states.", ) diff --git a/absolv/tests/conftest.py b/absolv/tests/conftest.py index d94cc75..6b5a57a 100644 --- a/absolv/tests/conftest.py +++ b/absolv/tests/conftest.py @@ -283,6 +283,7 @@ def argon_eq_schema(): ), lambda_sterics=[1.0, 0.5, 0.0], lambda_electrostatics=[0.0, 0.0, 0.0], + sampler="independent", ), alchemical_protocol_b=EquilibriumProtocol( minimization_protocol=None, @@ -292,6 +293,7 @@ def argon_eq_schema(): ), lambda_sterics=[1.0, 0.0], lambda_electrostatics=[1.0, 1.0], + sampler="independent", ), ) diff --git a/absolv/tests/test_simulations.py b/absolv/tests/test_simulations.py index 36f75c3..9dcd044 100644 --- a/absolv/tests/test_simulations.py +++ b/absolv/tests/test_simulations.py @@ -98,6 +98,7 @@ def alchemical_argon_eq_simulation(alchemical_argon_system): n_iterations=1, n_steps_per_iteration=1 ), production_protocol=SimulationProtocol(n_iterations=1, n_steps_per_iteration=1), + sampler="independent", ) simulation = EquilibriumOpenMMSimulation( @@ -268,7 +269,9 @@ def test_init(self, alchemical_argon_system): topology, coordinates, system = alchemical_argon_system protocol = EquilibriumProtocol( - lambda_sterics=[1.0, 0.0], lambda_electrostatics=[1.0, 1.0] + lambda_sterics=[1.0, 0.0], + lambda_electrostatics=[1.0, 1.0], + sampler="independent", ) simulation = EquilibriumOpenMMSimulation( @@ -395,7 +398,9 @@ def test_init(self, alchemical_argon_system): topology, coordinates, system = alchemical_argon_system protocol = EquilibriumProtocol( - lambda_sterics=[1.0, 0.0], lambda_electrostatics=[1.0, 1.0] + lambda_sterics=[1.0, 0.0], + lambda_electrostatics=[1.0, 1.0], + sampler="independent", ) simulation = AlchemicalOpenMMSimulation( @@ -430,7 +435,9 @@ def test_begin_end_iteration(self): topology.box_vectors, State(temperature=3.0 * unit.kelvin, pressure=None), EquilibriumProtocol( - lambda_sterics=[1.0, 0.0], lambda_electrostatics=[1.0, 1.0] + lambda_sterics=[1.0, 0.0], + lambda_electrostatics=[1.0, 1.0], + sampler="independent", ), 0, "CPU",