fix: enforce deterministic ordering when iterating over groups

Author: harryswift01

CodeEntropy/entropy/workflow.py

@@ -319,7 +319,7 @@ def _compute_water_entropy(
 
         water_entropy = WaterEntropy(self._args, self._reporter)
 
-        for group_id in water_groups.keys():
+        for group_id in sorted(water_groups.keys()):
             water_entropy.calculate_and_log(
                 universe=self._universe,
                 start=traj.start,

CodeEntropy/levels/dihedrals.py

@@ -105,7 +105,7 @@ def build_conformational_states(
                 progress.advance(task)
             return states_ua, states_res
 
-        for group_id in groups.keys():
+        for group_id in sorted(groups.keys()):
             molecules = groups[group_id]
             if not molecules:
                 if progress is not None and task is not None:

CodeEntropy/levels/neighbors.py

@@ -56,7 +56,7 @@ def get_neighbors(self, universe, levels, groups, search_type):
 
         number_frames = len(universe.trajectory)
 
-        for group_id in groups.keys():
+        for group_id in sorted(groups.keys()):
             molecules = groups[group_id]
             highest_level = levels[molecules[0]][-1]
 
@@ -120,7 +120,7 @@ def get_symmetry(self, universe, groups):
         symmetry_number = {}
         linear = {}
 
-        for group_id in groups.keys():
+        for group_id in sorted(groups.keys()):
             molecules = groups[group_id]
 
             rdkit_mol, number_heavy, number_hydrogen = self._get_rdkit_mol(