diff --git a/CodeEntropy/entropy.py b/CodeEntropy/entropy.py index 21a7e62..7176721 100644 --- a/CodeEntropy/entropy.py +++ b/CodeEntropy/entropy.py @@ -404,8 +404,10 @@ 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 diff --git a/pyproject.toml b/pyproject.toml index 8fd361a..a0972a6 100644 --- a/pyproject.toml +++ b/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] diff --git a/tests/test_CodeEntropy/test_entropy.py b/tests/test_CodeEntropy/test_entropy.py index dd31cf6..a1d21f4 100644 --- a/tests/test_CodeEntropy/test_entropy.py +++ b/tests/test_CodeEntropy/test_entropy.py @@ -989,6 +989,7 @@ def test_calculate_water_entropy(self, mock_get_entropy): None, mock_vibrations, None, + None, ) mock_universe = MagicMock() @@ -1018,6 +1019,7 @@ 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