tests(results): enforce deterministic group ordering by sorting group iterations across entropy pipeline

Author: harryswift01

CodeEntropy/entropy/nodes/configurational.py

@@ -53,7 +53,7 @@ def run(self, shared_data: MutableMapping[str, Any], **_: Any) -> dict[str, Any]
         fragments = universe.atoms.fragments
         results: dict[int, dict[str, float]] = {}
 
-        for group_id, mol_ids in groups.items():
+        for group_id, mol_ids in sorted(groups.items()):
             results[group_id] = {"ua": 0.0, "res": 0.0, "poly": 0.0}
             if not mol_ids:
                 continue

CodeEntropy/entropy/nodes/orientational.py

@@ -52,7 +52,7 @@ def run(self, shared_data: MutableMapping[str, Any], **_: Any) -> dict[str, Any]
 
         results: dict[int, float] = {}
 
-        for group_id, mol_ids in groups.items():
+        for group_id, mol_ids in sorted(groups.items()):
             results[group_id] = 0
             if not mol_ids:
                 continue

CodeEntropy/entropy/nodes/vibrational.py

@@ -90,7 +90,7 @@ def run(self, shared_data: MutableMapping[str, Any], **_: Any) -> dict[str, Any]
 
         results: dict[int, dict[str, dict[str, float]]] = {}
 
-        for group_id, mol_ids in groups.items():
+        for group_id, mol_ids in sorted(groups.items()):
             results[group_id] = {}
             if not mol_ids:
                 continue
@@ -198,7 +198,7 @@ def _get_group_id_to_index(self, shared_data: Mapping[str, Any]) -> dict[int, in
         if isinstance(gid2i, dict) and gid2i:
             return gid2i
         groups = shared_data["groups"]
-        return {gid: i for i, gid in enumerate(groups.keys())}
+        return {gid: i for i, gid in enumerate(sorted(groups.keys()))}
 
     def _get_ua_frame_counts(self, shared_data: Mapping[str, Any]) -> dict[CovKey, int]:
         """Extract per-(group,residue) frame counts for united-atom covariances.

CodeEntropy/entropy/workflow.py

@@ -293,15 +293,15 @@ def _split_water_groups(
 
         water_groups = {
             gid: mol_ids
-            for gid, mol_ids in groups.items()
+            for gid, mol_ids in sorted(groups.items())
             if any(
                 res.resid in water_resids
                 for mol in [universe.atoms.fragments[i] for i in mol_ids]
                 for res in mol.residues
             )
         }
         nonwater_groups = {
-            gid: g for gid, g in groups.items() if gid not in water_groups
+            gid: g for gid, g in sorted(groups.items()) if gid not in water_groups
         }
         return nonwater_groups, water_groups
 
@@ -354,7 +354,7 @@ def _finalize_molecule_results(self) -> None:
             except (TypeError, ValueError):
                 logger.warning("Skipping invalid entry: %s, %s", group_id, result)
 
-        for group_id, total in entropy_by_group.items():
+        for group_id, total in sorted(entropy_by_group.items()):
             self._reporter.molecule_data.append(
                 (group_id, "Group Total", "Group Total Entropy", total)
             )

CodeEntropy/levels/nodes/covariance.py

@@ -93,7 +93,7 @@ def run(self, ctx: FrameCtx) -> dict[str, Any]:
         res_molcount: dict[int, int] = {}
         poly_molcount: dict[int, int] = {}
 
-        for group_id, mol_ids in groups.items():
+        for group_id, mol_ids in sorted(groups.items()):
             for mol_id in mol_ids:
                 mol = fragments[mol_id]
                 level_list = levels[mol_id]