CalculationInput¶

class atomate2.cp2k.schemas.calculation.CalculationInput(*, structure=None, atomic_kind_info=None, cp2k_input=None, dft=None, cp2k_global=None)[source]¶

Bases: BaseModel

Summary of inputs for a CP2K calculation.

Parameters:

structure (Structure | Molecule)
atomic_kind_info (dict)
cp2k_input (dict | Cp2kInput)
dft (dict)
cp2k_global (dict)

classmethod remove_unnecessary(atomic_kind_info)[source]¶

Remove unnecessary entry from atomic_kind_info.

Parameters:: atomic_kind_info (dict)
Return type:: dict

classmethod cleanup_dft(dft)[source]¶

Convert UKS strings to UKS=True.

Parameters:: dft (dict)
Return type:: dict

classmethod from_cp2k_output(output)[source]¶

Initialize from Cp2kOutput object.

Parameters:: output (Cp2kOutput)
Return type:: Self

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