Added warning for case with backward_compatibility True

kaueltzen · kaueltzen · commit f758aaa1f732 · 2026-01-14T12:16:22.000+01:00
diff --git a/src/pymatgen/io/lobster/lobsterenv.py b/src/pymatgen/io/lobster/lobsterenv.py
@@ -1017,6 +1017,12 @@ def _find_environments(
                                 )
                             )
                         else:
+                            warnings.warn(
+                                "You are using an older version for neighbor detection that might not consider rare "
+                                "LOBSTER edge cases. Consider switching LobsterNeighbors().backward_compatibility "
+                                "to False for more advanced neighbor detection.",
+                                stacklevel=2,
+                            )
                             comparison = (
                                 np.isclose(dist, list_distances[neigh_idx], rtol=1e-4)
                                 and copied_neighbors_from_ICOHPs[dist_idx] == index_here2

Original file line number	Diff line number	Diff line change
`@@ -1017,6 +1017,12 @@ def _find_environments(`
`1017`	`1017`	`)`
`1018`	`1018`	`)`
`1019`	`1019`	`else:`
	`1020`	`+ warnings.warn(`
	`1021`	`+ "You are using an older version for neighbor detection that might not consider rare "`
	`1022`	`+ "LOBSTER edge cases. Consider switching LobsterNeighbors().backward_compatibility "`
	`1023`	`+ "to False for more advanced neighbor detection.",`
	`1024`	`+ stacklevel=2,`
	`1025`	`+ )`
`1020`	`1026`	`comparison = (`
`1021`	`1027`	`np.isclose(dist, list_distances[neigh_idx], rtol=1e-4)`
`1022`	`1028`	`and copied_neighbors_from_ICOHPs[dist_idx] == index_here2`