Merge pull request #129 from CCPBioSim/125-add-temperature-and-parallel-arguments-to-we

Add parallelism and temperature to water entropy method call.

Author: jimboid

CodeEntropy/entropy.py

@@ -477,8 +477,10 @@ def _calculate_water_entropy(self, universe, start, end, step):
             end (int): End frame.
             step (int): Step size.
         """
-        Sorient_dict, _, vibrations, _ = (
-            GetSolvent.get_interfacial_water_orient_entropy(universe, start, end, step)
+        Sorient_dict, _, vibrations, _, _ = (
+            GetSolvent.get_interfacial_water_orient_entropy(
+                universe, start, end, step, self._args.temperature, parallel=True
+            )
         )
 
         # Log per-residue entropy using helper functions

pyproject.toml

@@ -39,7 +39,7 @@ dependencies = [
     "PyYAML==6.0.2",
     "python-json-logger==3.3.0",
     "tabulate==0.9.0",
-    "waterEntropy==1.1.0"
+    "waterEntropy==1.2.0"
 ]
 
 [project.urls]

tests/test_CodeEntropy/test_entropy.py

@@ -1073,6 +1073,7 @@ def test_calculate_water_entropy(self, mock_get_entropy):
             None,
             mock_vibrations,
             None,
+            None,
         )
 
         mock_universe = MagicMock()
@@ -1102,6 +1103,7 @@ def test_calculate_water_entropy_minimal(self, mock_get_entropy):
                 rotational_S={("ACE_1", "WAT"): 2.0},
             ),
             None,
+            None,
         )
 
         # Simulate residue-level results already collected