atomate2.cp2k.schemas.calculation

Core definitions of a CP2K calculation documents.

Classes

Calculation	Full CP2K calculation inputs and outputs.
CalculationInput	Summary of inputs for a CP2K calculation.
CalculationOutput	Document defining CP2K calculation outputs.
Cp2kObject	Types of CP2K data objects.
Ha_to_eV	Convert a string or number to a floating point number, if possible.
RunStatistics	Summary of the run statistics for a CP2K calculation.
Status	CP2K calculation state.