Outputs

ProgramOutput is the core object that captures a QC program execution, including the exact input, the structured output payload at .data, logs, traceback information for failures, and provenance metadata.

qcdata.ProgramOutput

The core output object from a quantum chemistry calculation.

Attributes:

Name	Type	Description
input_data	InputType	The input data for the calculation. Any of qcdata.Inputs.
success	Literal[True, False]	Whether the calculation was successful.
data	DataType	The data from the calculation. Contains parsed values and files. Any of qcdata.Data.
logs	str | None	The logs from the calculation.
traceback	str | None	The traceback from the calculation, if it failed.
provenance	Provenance	The provenance information for the calculation.
extras	Dict[str, Any]	Additional information to bundle with the results. Use for schema development and scratch space.
plogs	str	@property Print the logs.
ptraceback	str	@property Print the traceback.

files property

files: dict[str, str | bytes]

Return the files attribute.

plogs property

plogs: None

Print the logs.

pstdout property

pstdout: None

Print the logs.

ptraceback property

ptraceback: None

Print the traceback.

results property

results: DataType

Return the data attribute.

return_result property

return_result: (
    float | SerializableNDArray | Structure | None
)

Return the primary result of the calculation.

stdout property

stdout: str | None

Backwards compatibility for .stdout attribute.

options: members: false

Deprecated Alias

qcdata.Results

This class is deprecated and will be removed in a future release. Please use ProgramOutput instead.

options: members: false