AtomicComputer

pydantic model psi4.driver.AtomicComputer

Computer for analytic single-geometry computations.

Show JSON schema

{
   "title": "AtomicComputer",
   "description": "Computer for analytic single-geometry computations.",
   "type": "object",
   "properties": {
      "molecule": {
         "description": "The molecule to use in the computation.",
         "title": "Molecule"
      },
      "basis": {
         "description": "The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...).",
         "title": "Basis",
         "type": "string"
      },
      "method": {
         "description": "The quantum chemistry method to evaluate (e.g., B3LYP, MP2, ...).",
         "title": "Method",
         "type": "string"
      },
      "driver": {
         "$ref": "#/$defs/DriverEnum",
         "description": "The resulting type of computation: energy, gradient, hessian, properties.Note for finite difference that this should be the target driver, not the means driver."
      },
      "keywords": {
         "additionalProperties": true,
         "description": "The keywords to use in the computation.",
         "title": "Keywords",
         "type": "object"
      },
      "protocols": {
         "anyOf": [
            {
               "additionalProperties": true,
               "type": "object"
            },
            {
               "type": "null"
            }
         ],
         "default": {
            "stdout": true
         },
         "description": "Output modifications.",
         "title": "Protocols"
      },
      "compute_tag": {
         "default": "*",
         "description": "The tags to pass along to compute managers.",
         "title": "Compute Tag",
         "type": "string"
      },
      "compute_priority": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "string"
            }
         ],
         "default": 1,
         "description": "The priority of a Task; higher priority will be pulled first. {high:2, normal:1, low:0}",
         "title": "Compute Priority"
      },
      "owner_group": {
         "anyOf": [
            {
               "type": "string"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "group in the chown sense.",
         "title": "Owner Group"
      },
      "computed": {
         "default": false,
         "description": "Whether quantum chemistry has been run on this task.",
         "title": "Computed",
         "type": "boolean"
      },
      "result": {
         "description": ":py:class:`~qcelemental.models.v2.AtomicResult` return.",
         "title": "Result"
      },
      "result_id": {
         "anyOf": [
            {
               "type": "string"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The optional ID for the computation.",
         "title": "Result Id"
      }
   },
   "$defs": {
      "DriverEnum": {
         "description": "Allowed computation driver values.",
         "enum": [
            "energy",
            "gradient",
            "hessian",
            "properties"
         ],
         "title": "DriverEnum",
         "type": "string"
      }
   },
   "additionalProperties": true,
   "required": [
      "molecule",
      "basis",
      "method",
      "driver"
   ]
}

Fields:

• basis (str)

• compute_priority (int | str)

• compute_tag (str)

• computed (bool)

• driver (qcelemental.models.v2.common_models.DriverEnum)

• keywords (Dict[str, Any])

• method (str)

• molecule (Any)

• owner_group (str | None)

• protocols (Dict[str, Any] | None)

• result (Any)

• result_id (str | None)

Validators:

• set_basis » basis

• set_keywords » keywords

• set_method » method

field basis: str [Required]

The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, …).

Validated by:

• set_basis

field compute_priority: Union[int, str] = 1

The priority of a Task; higher priority will be pulled first. {high:2, normal:1, low:0}

field compute_tag: str = '*'

The tags to pass along to compute managers.

field computed: bool = False

Whether quantum chemistry has been run on this task.

field driver: DriverEnum [Required]

The resulting type of computation: energy, gradient, hessian, properties.Note for finite difference that this should be the target driver, not the means driver.

field keywords: Dict[str, Any] [Optional]

The keywords to use in the computation.

Validated by:

• set_keywords

field method: str [Required]

The quantum chemistry method to evaluate (e.g., B3LYP, MP2, …).

Validated by:

• set_method

field molecule: Any [Required]

The molecule to use in the computation.

field owner_group: Optional[str] = None

group in the chown sense.

field protocols: Optional[Dict[str, Any]] = {'stdout': True}

Output modifications.

field result: Any [Optional]

AtomicResult return.

field result_id: Optional[str] = None

The optional ID for the computation.

compute(client=None)

Run quantum chemistry.

Parameters:

client (qcportal.client.PortalClient | None)

get_results(client=None)

Return results as Atomic-flavored QCSchema.

Return type:

AtomicResult

Parameters:

client (PortalClient | None)

plan()

Form QCSchema input from member data.

Return type:

AtomicInput

validator set_basis  »  psi4.driver.AtomicComputer.basis

validator set_keywords  »  psi4.driver.AtomicComputer.keywords

validator set_method  »  psi4.driver.AtomicComputer.method