CalculationOutput¶
- pydantic model atomate2.cp2k.schemas.calculation.CalculationOutput[source]¶
Document defining CP2K calculation outputs.
- field structure: Structure | Molecule = None¶
The final structure/molecule from the calculation
- field locpot: dict[int, list[float]] | None = None¶
Average of the local potential along the crystal axes
- field run_stats: RunStatistics = None¶
Summary of runtime statistics for this calculation