extras

MolSSI · May 6, 2024 · b320d54 · b320d54
1 parent 3549444
commit b320d54
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git 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
@@ -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":