OutputSummary¶

class atomate2.cp2k.schemas.task.OutputSummary(*, structure=None, energy=None, energy_per_atom=None, bandgap=None, cbm=None, vbm=None, forces=None, stress=None)[source]¶

Bases: BaseModel

Summary of the outputs for a CP2K calculation.

Parameters:

structure (Structure | Molecule)
energy (float)
energy_per_atom (float)
bandgap (float | None)
cbm (float | None)
vbm (float | None)
forces (list[tuple[float, float, float]])
stress (tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None)

classmethod from_cp2k_calc_doc(calc_doc)[source]¶

Make a summary of CP2K calculation outputs from a CP2K calculation document.

Parameters:: calc_doc (Calculation) – A CP2K calculation document.
Returns:: The calculation output summary.
Return type:: OutputSummary

model_config = {}¶: Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].