diff --git a/qcportal/qcportal/neb/record_models.py b/qcportal/qcportal/neb/record_models.py index 666e70130..7a752605b 100644 --- a/qcportal/qcportal/neb/record_models.py +++ b/qcportal/qcportal/neb/record_models.py @@ -137,13 +137,12 @@ class NEBRecord(BaseRecord): optimizations_: Optional[Dict[str, NEBOptimization]] = None ts_hessian_: Optional[SinglepointRecord] = None neb_result_: Optional[Molecule] = None + initial_chain_: Optional[List[Molecule]] = None ######################################## # Caches ######################################## _optimizations_cache: Optional[Dict[str, OptimizationRecord]] = PrivateAttr(None) - _final_chain: Optional[List[SinglepointRecord]] = PrivateAttr(None) - _initial_chain: Optional[List[Molecule]] = PrivateAttr(None) _singlepoints_cache: Optional[Dict[int, List[SinglepointRecord]]] = PrivateAttr(None) def propagate_client(self, client): @@ -235,7 +234,7 @@ def _fetch_initial_chain(self): List[int], ) - self._initial_chain = self._client.get_molecules(self.initial_chain_molecule_ids_) + self.initial_chain_ = self._client.get_molecules(self.initial_chain_molecule_ids_) def _fetch_neb_result(self): self._assert_online() @@ -263,9 +262,9 @@ def _handle_includes(self, includes: Optional[Iterable[str]]): @property def initial_chain(self) -> List[Molecule]: - if self._initial_chain is None: + if self.initial_chain_ is None: self._fetch_initial_chain() - return self._initial_chain + return self.initial_chain_ @property def final_chain(self) -> List[SinglepointRecord]: