Enable replica exchange by default (#25)

SimonBoothroyd · Dec 23, 2021 · dedb2b6 · dedb2b6
1 parent e327cc9
commit dedb2b6
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Showing 3 changed files with 13 additions and 4 deletions.
diff --git 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
@@ -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
@@ -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",