InputSummary

pydantic model atomate2.cp2k.schemas.task.InputSummary

Summary of inputs for a CP2K calculation.

field structure: Structure | Molecule = None

The input structure object

field atomic_kind_info: AtomicKindSummary = None

Summary of the potential and basis used for each atom kind

field xc: str = None

Exchange-correlation functional used if not the default

classmethod from_cp2k_calc_doc(calc_doc)

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