InputSummary¶

class atomate2.cp2k.schemas.task.InputSummary(*, structure=None, atomic_kind_info=None, xc=None)[source]¶

Bases: BaseModel

Summary of inputs for a CP2K calculation.

Parameters:

structure (Structure | Molecule)
atomic_kind_info (AtomicKindSummary)
xc (str)

classmethod from_cp2k_calc_doc(calc_doc)[source]¶

Create calculation input summary from a calculation document.

Parameters:: calc_doc (Calculation) – A CP2K calculation document.
Returns:: A summary of the input structure and parameters.
Return type:: InputSummary

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