Add parallel flag to getsolvent call

jimboid · web-flow · commit dce06b218093 · 2025-08-13T16:23:53.000+01:00
This will trigger water entropy to run multithreaded. We should later percolate parallel worker threads into water entropy from CE to save overhead in setting up two lots of schedulers.
diff --git a/CodeEntropy/entropy.py b/CodeEntropy/entropy.py
@@ -405,7 +405,7 @@ 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, parallel=True)
         )
 
         # Log per-residue entropy using helper functions

Original file line number	Diff line number	Diff line change
`@@ -405,7 +405,7 @@ def _calculate_water_entropy(self, universe, start, end, step):`
`405`	`405`	`step (int): Step size.`
`406`	`406`	`"""`
`407`	`407`	`Sorient_dict, _, vibrations, _ = (`
`408`		`- GetSolvent.get_interfacial_water_orient_entropy(universe, start, end, step)`
	`408`	`+ GetSolvent.get_interfacial_water_orient_entropy(universe, start, end, step, parallel=True)`
`409`	`409`	`)`
`410`	`410`
`411`	`411`	`# Log per-residue entropy using helper functions`