TDSettings

pydantic model openff.qcsubmit.common_structures.TDSettings[source]

A replacement of the TDKeywords class in the QCFractal which drops the dihedrals field as this is moved up the model. The settings here overwrite the global dataset and allow the user to have control over the individual scans.

Show JSON schema

{
   "title": "TDSettings",
   "description": "A replacement of the TDKeywords class in the QCFractal which drops the dihedrals field as this is moved up the model.\nThe settings here overwrite the global dataset and allow the user to have control over the individual scans.",
   "type": "object",
   "properties": {
      "grid_spacing": {
         "title": "Grid Spacing",
         "description": "List of grid spacings for the dihedral scan in degrees.",
         "type": "array",
         "items": {
            "type": "integer"
         }
      },
      "dihedral_ranges": {
         "title": "Dihedral Ranges",
         "description": "A list of the dihedral scan limits of the form (lower, upper)",
         "type": "array",
         "items": {
            "type": "array",
            "minItems": 2,
            "maxItems": 2,
            "items": [
               {
                  "type": "integer"
               },
               {
                  "type": "integer"
               }
            ]
         }
      },
      "energy_decrease_thresh": {
         "title": "Energy Decrease Thresh",
         "description": "The threshold of the smallest energy decrease amount to trigger activating optimizations from grid point.",
         "type": "number"
      },
      "energy_upper_limit": {
         "title": "Energy Upper Limit",
         "description": "The threshold if the energy of a grid point that is higher than the current global minimum, to 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.",
         "type": "number"
      },
      "additional_keywords": {
         "title": "Additional Keywords",
         "description": "Additional keywords to add to the torsiondrive's optimization runs",
         "default": {},
         "type": "object"
      }
   }
}

Config

allow_mutation: bool = True
arbitrary_types_allowed: bool = True
json_encoders: dict = {<class ‘numpy.ndarray’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9e5f380>, <enum ‘Enum’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9ea5bc0>}
validate_assignment: bool = True

Fields

additional_keywords (Dict[str, Any])
dihedral_ranges (Optional[List[Tuple[int, int]]])
energy_decrease_thresh (Optional[float])
energy_upper_limit (Optional[float])
grid_spacing (Optional[List[int]])

field grid_spacing: Optional[List[int]] = None: List of grid spacings for the dihedral scan in degrees.

field dihedral_ranges: Optional[List[Tuple[int, int]]] = None: A list of the dihedral scan limits of the form (lower, upper)

field energy_decrease_thresh: Optional[float] = None: The threshold of the smallest energy decrease amount to trigger activating optimizations from grid point.

field energy_upper_limit: Optional[float] = None: The threshold if the energy of a grid point that is higher than the current global minimum, to 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.

field additional_keywords: Dict[str, Any] = {}: Additional keywords to add to the torsiondrive’s optimization runs