pyvibdmc.simulation_utilities.sim_archive

Classes

A utility class for saving wave functions, checkpoint files, and reloading DMC sims

Module Contents

class pyvibdmc.simulation_utilities.sim_archive.SimArchivist[source]

A utility class for saving wave functions, checkpoint files, and reloading DMC sims

static save_h5(fname, keyz, valz)[source]: Helper function to take in keys and values and save them in an hdf5 file :param fname: The name of the hdf5 file to be saved :param keyz: The keys used in saving the hdf5 file :param valz: The values that correspond to each key

static chkpt(dmc_obj, prop_step)[source]: Given a DMC object and its current time step , this will save it as a .pickle file (excluding the potential!)

static reload_sim(chkpt_folder, sim_name)[source]: Given a .pickle file, reinitialize the DMC object and reassign potential. :return: DMC Object for one to run.