enerzyme.tasks.simulator.Simulation

class enerzyme.tasks.simulator.Simulation(config: Dict, model: Module, model_path: str, out_dir: str, transform: Transform, calculator_patch_module: object | None = None, plumed_patch_module: object | None = None)

Bases: object

__init__(config: Dict, model: Module, model_path: str, out_dir: str, transform: Transform, calculator_patch_module: object | None = None, plumed_patch_module: object | None = None) → None

run()