Bump recursion limit (#1180)

Fixes #1175 It seems there may be a couple extra calls to _set_owner than just once per atom, so make sure we grow the recursion limit enough for systems with >1000 atoms all in the same molecule.
ParmEd · Jun 22, 2021 · b6b131e · b6b131e
1 parent dfb7305
commit b6b131e
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/parmed/utils/__init__.py b/parmed/utils/__init__.py
@@ -22,7 +22,7 @@ def tag_molecules(struct) -> List[Set[int]]:
     """
     # Make sure our recursion limit is large enough, but never shrink it
     from sys import setrecursionlimit, getrecursionlimit
-    setrecursionlimit(max(len(struct.atoms), getrecursionlimit()))
+    setrecursionlimit(max(int(1.2 * len(struct.atoms)), getrecursionlimit()))
 
     if not struct.bonds:
         for i, atom in enumerate(struct.atoms):