compute

qcengine.compute.compute(input_data: Union[Dict[str, Any], qcelemental.models.results.AtomicInput], program: str, raise_error: bool = False, local_options: Optional[Dict[str, Any]] = None, return_dict: bool = False) → qcelemental.models.results.AtomicResult[source]

Executes a single CMS program given a QCSchema input.

The full specification can be found at:

http://molssi-qc-schema.readthedocs.io/en/latest/index.html#

Parameters

  • input_data – A QCSchema input specification in dictionary or model from QCElemental.models

  • program – The CMS program with which to execute the input.

  • raise_error – Determines if compute should raise an error or not.

  • retries (int, optional) – The number of random tries to retry for.

  • local_options – A dictionary of local configuration options

  • return_dict – Returns a dict instead of qcelemental.models.AtomicResult

Returns

A computed AtomicResult object.

Return type

result