compute
- qcengine.compute(input_data, program, raise_error=False, task_config=None, return_dict=False, return_version=-1)[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],BaseModel]) – A QCSchema input specification in dictionary or model from QCElemental.modelsprogram (
str) – The CMS program or procedure with which to execute the input. E.g., “psi4”, “rdkit”, “geometric”.raise_error (
bool) – If computation doesn’t succeed, should compute raise an error (True) or encode in a FailedOperation (False). See also: return_dict.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. Formerly local_options.return_dict (
bool) – Returns a dictionary serialization instead of a Result or FailedOperation model from QCElemental.models. Note that raise_error take precedence.return_version (
int) – The schema version to return. If -1, the input schema_version is used.
- Return type:
Union[BaseModel,FailedOperation,Dict[str,Any]]- Returns:
result – AtomicResult, OptimizationResult, FailedOperation, etc., or Dict representation of any object type A QCSchema representation of the requested output, type depends on return_dict key.
good_calc
raise_error
return_dict
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raises
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input_data ver
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for errors before input ver detected, returns v2 if Py 3.14+ else v1
^^ 1
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for Py 3.14+, returns v2.FailedOp for minimal API surprise
@@ 1
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for Py 3.14+, returns dict of v1 (like all other Py) with brittle
QCNG_USE_V1V2_SHIM=1, otherwise dict of v2.FailedOp.. versionadded:: 0.50.0 – input_data can newly be QCSchema v2 as well as longstanding v1. Note that the QCSchema v2 layout will not be official until v0.60.0 . The compute_procedure is newly incorporated into compute. The return_version parameter was added.