AtomicProtocols

pydantic model qcelemental.models.v2.AtomicProtocols[source]

Protocols regarding the manipulation of computational result data.

Show JSON schema
{
   "title": "AtomicProtocols",
   "description": "Protocols regarding the manipulation of computational result data.",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_atomic_protocols",
         "default": "qcschema_atomic_protocols",
         "title": "Schema Name",
         "type": "string"
      },
      "wavefunction": {
         "$ref": "#/$defs/WavefunctionProtocolEnum",
         "default": "none"
      },
      "stdout": {
         "default": true,
         "description": "Primary output file to keep from the computation",
         "title": "Stdout",
         "type": "boolean"
      },
      "error_correction": {
         "$ref": "#/$defs/ErrorCorrectionProtocol",
         "description": "Policies for error correction"
      },
      "native_files": {
         "$ref": "#/$defs/NativeFilesProtocolEnum",
         "default": "none",
         "description": "Policies for keeping processed files from the computation"
      }
   },
   "$defs": {
      "ErrorCorrectionProtocol": {
         "additionalProperties": false,
         "description": "Configuration for how QCEngine handles error correction\n\nWARNING: These protocols are currently experimental and only supported by NWChem tasks",
         "properties": {
            "default_policy": {
               "default": true,
               "description": "Whether to allow error corrections to be used if not directly specified in `policies`",
               "title": "Default Policy",
               "type": "boolean"
            },
            "policies": {
               "anyOf": [
                  {
                     "additionalProperties": {
                        "type": "boolean"
                     },
                     "type": "object"
                  },
                  {
                     "type": "null"
                  }
               ],
               "default": null,
               "description": "Settings that define whether specific error corrections are allowed. Keys are the name of a known error and values are whether it is allowed to be used.",
               "title": "Policies"
            }
         },
         "title": "ErrorCorrectionProtocol",
         "type": "object"
      },
      "NativeFilesProtocolEnum": {
         "description": "CMS program files to keep from a computation.",
         "enum": [
            "all",
            "input",
            "none"
         ],
         "title": "NativeFilesProtocolEnum",
         "type": "string"
      },
      "WavefunctionProtocolEnum": {
         "description": "Wavefunction to keep from a computation.",
         "enum": [
            "all",
            "orbitals_and_eigenvalues",
            "occupations_and_eigenvalues",
            "return_results",
            "none"
         ],
         "title": "WavefunctionProtocolEnum",
         "type": "string"
      }
   },
   "additionalProperties": false
}

Fields:
field error_correction: ErrorCorrectionProtocol [Optional]

Policies for error correction

field native_files: NativeFilesProtocolEnum = NativeFilesProtocolEnum.none

Policies for keeping processed files from the computation

field schema_name: Literal['qcschema_atomic_protocols'] = 'qcschema_atomic_protocols'
field stdout: bool = True

Primary output file to keep from the computation

field wavefunction: WavefunctionProtocolEnum = WavefunctionProtocolEnum.none

Wavefunction to keep from a computation.

convert_v(target_version, /)[source]

Convert to instance of particular QCSchema version.

Parameters:

target_version (int)

Return type:

qcelemental.models.v1.AtomicResultProtocols | qcelemental.models.v2.AtomicProtocols