CalculationOutput

class atomate2.cp2k.schemas.calculation.CalculationOutput(*, energy=None, energy_per_atom=None, structure=None, efermi=None, is_metal=None, bandgap=None, v_hartree=None, cbm=None, vbm=None, ionic_steps=None, locpot=None, run_stats=None, scf=None)

Bases: BaseModel

Document defining CP2K calculation outputs.

Parameters:

• energy (float)

• energy_per_atom (float)

• structure (Structure | Molecule)

• efermi (float | None)

• is_metal (bool)

• bandgap (float | None)

• v_hartree (dict[int, list[float]] | None)

• cbm (float | None)

• vbm (float | None)

• ionic_steps (list[dict[str, Any]])

• locpot (dict[int, list[float]] | None)

• run_stats (RunStatistics)

• scf (list | None)

classmethod from_cp2k_output(output, v_hartree=None, store_trajectory=False, store_scf=False)

Create a CP2K output document from CP2K outputs.

Parameters:

• output (Cp2kOutput) – A Cp2kOutput object.

• v_hartree (VolumetricData | None) – A VolumetricData object for the V_HARTREE data

• store_trajectory (bool)

• store_scf (bool)

Return type:

The CP2K calculation output document.

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].