TorsionDriveProtocols

pydantic model qcelemental.models.v2.TorsionDriveProtocols[source]

Protocols regarding the manipulation of a Torsion Drive subcalculation history.

Show JSON schema

{
   "title": "TorsionDriveProtocols",
   "description": "Protocols regarding the manipulation of a Torsion Drive subcalculation history.",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_torsion_drive_protocols",
         "default": "qcschema_torsion_drive_protocols",
         "title": "Schema Name",
         "type": "string"
      },
      "scan_results": {
         "$ref": "#/$defs/ScanResultsProtocolEnum",
         "default": "none",
         "description": "\n    Which gradient evaluations to keep in an optimization trajectory.\n    "
      }
   },
   "$defs": {
      "ScanResultsProtocolEnum": {
         "description": "Which gradient evaluations to keep in an optimization trajectory.",
         "enum": [
            "all",
            "lowest",
            "none"
         ],
         "title": "ScanResultsProtocolEnum",
         "type": "string"
      }
   },
   "additionalProperties": false
}

Fields:

scan_results (qcelemental.models.v2.torsion_drive.ScanResultsProtocolEnum)
schema_name (Literal['qcschema_torsion_drive_protocols'])

field scan_results: ScanResultsProtocolEnum = ScanResultsProtocolEnum.none: Which gradient evaluations to keep in an optimization trajectory.

field schema_name: Literal['qcschema_torsion_drive_protocols'] = 'qcschema_torsion_drive_protocols'