ProgramOutput

More extensive documentation is available at https://qcdata.coltonhicks.com.

qcdata.models.outputs.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.

results property

results: DataType

Return the data attribute.

stdout property

stdout: str | None

Backwards compatibility for .stdout attribute.

plogs property

plogs: None

Print the logs.

pstdout property

pstdout: None

Print the logs.

ptraceback property

ptraceback: None

Print the traceback.

files property

files: dict[str, str | bytes]

Return the files attribute.

return_result property

return_result: (
    float | SerializableNDArray | Structure | None
)

Return the primary result of the calculation.

qcdata.models.outputs.SinglePointData

The computed data from a single point calculation.

Attributes:

Name	Type	Description
energy	float | None	The electronic energy of the structure in Hartrees.
gradient	SerializableNDArray | None	The gradient of the structure in Hartrees/Bohr.
hessian	SerializableNDArray | None	The hessian of the structure in Hartrees/Bohr^2.
nuclear_repulsion_energy	float | None	The nuclear repulsion energy of the structure in Hartrees.
wavefunction	Wavefunction | None	Wavefunction data from the calculation.
freqs_wavenumber	list[float]	The frequencies of the structure in wavenumbers.
normal_modes_cartesian	SerializableNDArray | None	3D n_vibmodes x n_atoms x 3 array containing un-mass-weighted Cartesian displacements of each normal mode in Bohr.
gibbs_free_energy	float | None	Gibbs free energy (i.e. thermochemical analysis) in Hartrees of a system where translation / rotation / vibration degrees of freedom are approximated using ideal gas / rigid rotor / harmonic oscillator respectively.
scf_dipole_moment	list[float] | None	The x, y, z component of the dipole moment of the structure in units of e a0 (NOT Debye!).

return_result

return_result(
    calctype: CalcType,
) -> float | SerializableNDArray

Return the primary result of the calculation.

Source code in .venv/lib/python3.13/site-packages/qcdata/models/data.py

def return_result(self, calctype: CalcType) -> float | SerializableNDArray:
    """Return the primary result of the calculation."""
    return getattr(self, calctype.value)

qcdata.models.outputs.OptimizationData

Computed data for an optimization (may be for a minimum or transition state).

Attributes:

Name	Type	Description
energies	ndarray	The energies for each step of the optimization.
structures	list[Structure]	The Structure objects for each step of the optimization.
final_structure	Structure	The final, optimized Structure.
trajectory	list['ProgramOutput[ProgramInput, SinglePointData] | ProgramOutput[ProgramInput, Files]']	The ProgramOutput objects for each step of the optimization.

final_structure property

final_structure: Structure

The final Structure in the optimization.

final_energy property

final_energy: float | None

The final energy in the optimization. Is np.nan if final calculation failed.

energies property

energies: ndarray

The energies for each step of the optimization.

structures property

structures: list[Structure]

The Structure objects for each step of the optimization.

to_xyz

to_xyz() -> str

Return the trajectory as an xyz string.

Source code in .venv/lib/python3.13/site-packages/qcdata/models/data.py

def to_xyz(self) -> str:
    """Return the trajectory as an `xyz` string."""
    return to_multi_xyz(
        prog_output.input_data.structure for prog_output in self.trajectory
    )

save

save(
    filepath: Path | str,
    exclude_none: bool = True,
    exclude_unset: bool = True,
    indent: int = 4,
    **kwargs: dict[str, Any],
) -> None

Save an OptimizationOutput to a file.

Parameters:

Name	Type	Description	Default
filepath	Path | str	The path to save the molecule to.	required
exclude_none	bool	If True, attributes with a value of None will not be written to the file.	True
exclude_unset	bool	If True, attributes that have not been set will not be written to the file.	True
**kwargs	dict[str, Any]	Additional keyword arguments to pass to the json serializer.	{}

Note

If the filepath has a .xyz extension, the trajectory will be saved to a multi-structure xyz file.

Source code in .venv/lib/python3.13/site-packages/qcdata/models/data.py

def save(
    self,
    filepath: Path | str,
    exclude_none: bool = True,
    exclude_unset: bool = True,
    indent: int = 4,
    **kwargs: dict[str, Any],
) -> None:
    """Save an OptimizationOutput to a file.

    Args:
        filepath: The path to save the molecule to.
        exclude_none: If True, attributes with a value of None will not be written
            to the file.
        exclude_unset: If True, attributes that have not been set will not be
            written to the file.
        **kwargs: Additional keyword arguments to pass to the json serializer.

    Note:
        If the filepath has a `.xyz` extension, the trajectory will be saved to a
        multi-structure `xyz` file.
    """
    filepath = Path(filepath)
    if filepath.suffix == ".xyz":
        filepath.write_text(self.to_xyz())
        return
    super().save(filepath, exclude_none, exclude_unset, indent, **kwargs)