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Add parallelism and temperature to water entropy method call. #129

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Merged
jimboid merged 6 commits into from
Aug 14, 2025
Merged

Add parallelism and temperature to water entropy method call. #129

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dce06b2
Add parallel flag to getsolvent call
jimboid Aug 13, 2025
4c53a54
Add temperature to water entropy call
jimboid Aug 13, 2025
5fa3139
fix with black
jimboid Aug 13, 2025
b8aa2a4
bump waterentropy to include parallel support
jimboid Aug 13, 2025
2a0edbf
added reference to extra dict produced from WE update
jkalayan Aug 13, 2025
15add6f
Update test_entropy.py
jimboid Aug 13, 2025
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4 changes: 3 additions & 1 deletion CodeEntropy/entropy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -405,7 +405,9 @@ def _calculate_water_entropy(self, universe, start, end, step):
step (int): Step size.
"""
Sorient_dict, _, vibrations, _ = (
GetSolvent.get_interfacial_water_orient_entropy(universe, start, end, step)
GetSolvent.get_interfacial_water_orient_entropy(
universe, start, end, step, self._args.temperature, parallel=True
)
)

# Log per-residue entropy using helper functions
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -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]
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