Merge pull request #693 from MolSSI/openff-qcsubmit-167

`additional_keywords` to address openforcefield/openff-qcsubmit#167

qcfractal/interface/collections/torsiondrive_dataset.py

@@ -92,6 +92,7 @@ def add_entry(
         dihedral_ranges: Optional[List[Tuple[int, int]]] = None,
         energy_decrease_thresh: Optional[float] = None,
         energy_upper_limit: Optional[float] = None,
+        additional_keywords: Optional[Dict[str, Any]] = None,
         attributes: Dict[str, Any] = None,
         save: bool = True,
     ) -> None:
@@ -112,6 +113,8 @@ def add_entry(
             The threshold of energy decrease to trigger activating grid points
         energy_upper_limit: Optional[float]
             The upper limit of energy relative to current global minimum to trigger activating grid points
+        additional_keywords : Dict[str, Any], optional
+            Additional keywords to add to the torsiondrive's optimization runs
         attributes : Dict[str, Any], optional
             Additional attributes and descriptions for the entry
         save : bool, optional
@@ -124,6 +127,9 @@ def add_entry(
         if attributes is None:
             attributes = {}
 
+        if additional_keywords is None:
+            additional_keywords = {}
+
         # Build new objects
         molecule_ids = self.client.add_molecules(initial_molecules)
         td_keywords = TDKeywords(
@@ -132,6 +138,7 @@ def add_entry(
             dihedral_ranges=dihedral_ranges,
             energy_decrease_thresh=energy_decrease_thresh,
             energy_upper_limit=energy_upper_limit,
+            additional_keywords=additional_keywords,
         )
 
         entry = TDEntry(name=name, initial_molecules=molecule_ids, td_keywords=td_keywords, attributes=attributes)

qcfractal/interface/models/torsiondrive.py

@@ -49,10 +49,22 @@ class TDKeywords(ProtoModel):
         "start new optimizations, in unit of a.u. I.e. if energy_upper_limit = 0.05, current global "
         "minimum energy is -9.9 , then a new task starting with energy -9.8 will be skipped.",
     )
+    additional_keywords: Dict[str, Any] = Field(
+        {}, description="Additional keywords to add to the torsiondrive's optimization runs"
+    )
 
     def __init__(self, **kwargs):
         super().__init__(**recursive_normalizer(kwargs))
 
+    def dict(self, *args, **kwargs):
+        ret = super().dict(*args, **kwargs)
+
+        # For hash compatibility
+        if len(ret["additional_keywords"]) == 0:
+            ret.pop("additional_keywords")
+
+        return ret
+
 
 _td_constr = constr(strip_whitespace=True, regex="torsiondrive")
 _qcfractal_constr = constr(strip_whitespace=True, regex="qcfractal")

qcfractal/services/torsiondrive_service.py

@@ -113,6 +113,11 @@ def initialize_from_api(cls, storage_socket, logger, service_input, tag=None, pr
             "meta": {"procedure": "optimization", "qc_spec": output.qc_spec.dict(), "tag": meta.pop("tag", None)}
         }
         opt_template["meta"].update(output.optimization_spec.dict())
+
+        # allows for injection of e.g. additional constraints for
+        # optimizations created by torsiondrive service
+        opt_template["meta"]["keywords"].update(service_input.keywords.additional_keywords)
+
         meta["optimization_template"] = json.dumps(opt_template)
 
         # Move around geometric data