BugFix: Only call conf_xyzs[min_index] if the length makes sense

ReactionMechanismGenerator · Aug 18, 2024 · 82f6c48 · 82f6c48
1 parent 0ff829a
commit 82f6c48
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/arc/job/trsh.py b/arc/job/trsh.py
@@ -1537,8 +1537,9 @@ def scan_quality_check(label: str,
             # Find the dihedrals in degrees of the lowest conformer:
             min_index = np.argmin(energies)
             conf_xyzs = parse_1d_scan_coords(log_file)
-            actions = {'change conformer': conf_xyzs[min_index]}
-            return invalidate, invalidation_reason, message, actions
+            if len(conf_xyzs) > min_index:
+                actions = {'change conformer': conf_xyzs[min_index]}
+                return invalidate, invalidation_reason, message, actions
 
         # 1.3 Check consistency
         if 0 in changed_ic_dict.keys() and len(changed_ic_dict) == 1: