diff --git a/qcmanybody/models/manybody_input_pydv1.py b/qcmanybody/models/manybody_input_pydv1.py index fc54466..99c780b 100644 --- a/qcmanybody/models/manybody_input_pydv1.py +++ b/qcmanybody/models/manybody_input_pydv1.py @@ -234,7 +234,7 @@ class ManyBodyInput(ProtoModel): ..., description="Target molecule for many-body expansion (MBE) or interaction energy (IE) analysis.", ) - #extras: Dict[str, Any] = Field( - # {}, - # description="Additional information to bundle with the computation. Use for schema development and scratch space.", - #) + extras: Dict[str, Any] = Field( + {}, + description="Additional information to bundle with the computation. Use for schema development and scratch space.", + ) diff --git a/qcmanybody/qcng_computer.py b/qcmanybody/qcng_computer.py index 6a2f0df..13bccca 100644 --- a/qcmanybody/qcng_computer.py +++ b/qcmanybody/qcng_computer.py @@ -419,7 +419,7 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True for chem, label, imol in computer_model.qcmb_calculator.iterate_molecules(): inp = AtomicInput(molecule=imol, **specifications[chem]["specification"]) - # faster for p4 inp = AtomicInput(molecule=imol, **specifications[chem]["specification"], extras={"psiapi": True}) + # inp = AtomicInput(molecule=imol, **specifications[chem]["specification"], extras={"psiapi": True}) # faster for p4 if imol.extras.get("embedding_charges"): # or test on self.embedding_charges ? if specifications[chem]["program"] == "psi4":