CalculationInput

pydantic model atomate2.cp2k.schemas.calculation.CalculationInput

Summary of inputs for a CP2K calculation.

Validators:

• cleanup_dft » dft

• remove_unnecessary » atomic_kind_info

field structure: Structure | Molecule = None

The input structure/molecule object

field atomic_kind_info: dict = None

Description of parameters used for each atomic kind

field cp2k_input: dict | Cp2kInput = None

The cp2k input used for this task

field dft: dict = None

DFT parameters used in the last calc of this task.

field cp2k_global: dict = None

CP2K global parameters used in the last calc of this task.

classmethod from_cp2k_output(output)

Initialize from Cp2kOutput object.

Parameters:

output (Cp2kOutput)

Return type:

Self