md.simulation_hooks.Checkpoint

class md.simulation_hooks.Checkpoint(*args: Any, **kwargs: Any)[source]

Hook for writing out checkpoint files containing the state_dict of the simulator. Used to restart the simulation from a previous step of previous system configuration.

Parameters:

  • checkpoint_file (str) – Name of the file used to store the state_dict periodically.

  • every_n_steps (int) – Frequency with which checkpoint files are written.