neb.final_chain is added

hjnpark · Oct 13, 2023 · 8289de4 · 8289de4
1 parent e35b59f
commit 8289de4
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/qcportal/qcportal/neb/record_models.py b/qcportal/qcportal/neb/record_models.py
@@ -136,6 +136,7 @@ class NEBRecord(BaseRecord):
     # Caches
     ########################################
     initial_chain_: Optional[List[Molecule]] = None
+    final_chain_: Optional[List[SinglepointRecord]] = None
     optimizations_cache_: Optional[Dict[str, OptimizationRecord]] = None
     singlepoints_cache_: Optional[Dict[int, List[SinglepointRecord]]] = None
 
@@ -213,6 +214,8 @@ def _handle_includes(self, includes: Optional[Iterable[str]]):
 
         if "initial_chain" in includes:
             self._fetch_initial_chain()
+        if "final_chain" in includes:
+            self._fetch_singlepoints()
         if "singlepoints" in includes:
             self._fetch_singlepoints()
         if "optimizations" in includes:
@@ -224,6 +227,10 @@ def initial_chain(self) -> List[Molecule]:
             self._fetch_initial_chain()
         return self.initial_chain_
 
+    @property
+    def final_chain(self) -> List[SinglepointRecord]:
+        return self.singlepoints[max(self.singlepoints.keys())]
+
     @property
     def singlepoints(self) -> Dict[int, List[SinglepointRecord]]:
         if self.singlepoints_cache_ is None: