compute

qcengine.compute(input_data, program, raise_error=False, task_config=None, local_options=None, return_dict=False)[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 (Union[Dict[str, Any], AtomicInput]) – A QCSchema input specification in dictionary or model from QCElemental.models

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

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

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

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

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

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

Returns:

AtomicResult, FailedOperation, or Dict representation of either object type A QCSchema representation of the requested output, type depends on return_dict key.

Return type:

result