compute_procedure

qcengine.compute.compute_procedure(input_data: Union[Dict[str, Any], BaseModel], procedure: str, raise_error: bool = False, local_options: Optional[Dict[str, str]] = None, return_dict: bool = False) → BaseModel[source]

Runs a procedure (a collection of the quantum chemistry executions)

Parameters

  • input_data (dict or qcelemental.models.OptimizationInput) – A JSON input specific to the procedure executed in dictionary or model from QCElemental.models

  • procedure ({“geometric”, “berny”}) – The name of the procedure to run

  • raise_error (bool, option) – Determines if compute should raise an error or not.

  • local_options (dict, optional) – A dictionary of local configuration options

  • return_dict (bool, optional, default True) – Returns a dict instead of qcelemental.models.AtomicInput

Returns

A QC Schema representation of the requested output, type depends on return_dict key.

Return type

dict, OptimizationResult, FailedOperation