neb.result can be returned from singlepoint records if offline

hjnpark · Apr 26, 2024 · 004f1f9 · 004f1f9
1 parent 7a14d48
commit 004f1f9
Showing 1 changed file with 5 additions and 2 deletions.
diff --git a/qcportal/qcportal/neb/record_models.py b/qcportal/qcportal/neb/record_models.py
@@ -282,9 +282,12 @@ def singlepoints(self) -> Dict[int, List[SinglepointRecord]]:
         return self._singlepoints_cache
 
     @property
-    def result(self):
+    def result(self) -> Molecule:
         if self.neb_result_ is None and "neb_result_" not in self.__fields_set__:
-            self._fetch_neb_result()
+            if self.offline:
+                self.neb_result_ = max(self.final_chain, key=lambda x: x.properties["return_energy"]).molecule
+            else:
+                self._fetch_neb_result()
         return self.neb_result_
 
     @property