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