Guard interfacial water entropy for solute-free systems and fix WaterEntropy reporter usage#297
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harryswift01 merged 4 commits intomainfrom Mar 4, 2026
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This PR fixes an issue caused by renamed functions. It also guards the usage of waterentropy for interfacial water calculations when there are no water based systems in the molecular system.
- Update regression comparison to use an absolute tolerance of 0.5 kmol - Replace previous numerical tolerance (1e-8) with a physically meaningful threshold - Keep relative tolerance (rtol=1e-9) unchanged for floating-point stability
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Summary
This PR fixes a crash in water entropy calculations for pure solvent systems and improves correctness of water group detection when atom selections are applied.
Previously:
Changes
Interfacial Water Entropy Guard
Universe Consistency in Water Group Detection
_split_water_groups()now operates on the same universe used to generate molecule groupsReporter Integration Fix
WaterEntropyis now instantiated with the required reporter:WaterEntropy(self._args, self._reporter)Impact