compute_procedure

qcengine.compute_procedure(input_data, procedure, raise_error=False, task_config=None, local_options=None, return_dict=False)[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.

  • task_config (Optional[Dict[str, str]]) – A dictionary of local configuration options corresponding to a TaskConfig object.

  • local_options (Optional[Dict[str, str]]) – Deprecated parameter, renamed to task_config

  • 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