for splitting_name in sorted(splittings.keys()): for system_name in sorted(systems.keys()): for dt in dt_range: for marginal in marginals: for collision_rate_name in sorted(collision_rates.keys()): for protocol_length in protocol_lengths: partial_fname = "{}_{}.pkl".format(experiment_name, i) full_filename = os.path.join(DATA_PATH, partial_fname) experiment_descriptor = ExperimentDescriptor( experiment_name=experiment_name, system_name=system_name, equilibrium_simulator=systems[system_name], splitting_name=splitting_name, splitting_string=splittings[splitting_name], timestep_in_fs=dt, marginal=marginal, collision_rate_name=collision_rate_name, collision_rate=collision_rates[collision_rate_name], n_protocol_samples=n_protocol_samples, protocol_length=protocol_length, h_mass_factor=1 ) print(i, splitting_name) experiments.append(CLSIExperiment(experiment_descriptor, full_filename)) i += 1 if __name__ == "__main__": print(len(experiments)) import sys
marginals = ["configuration", "full"] experiment_name = "0_baseline" experiments = [] i = 1 for system_name in keys: partial_fname = "{}_{}.pkl".format(experiment_name, i) full_filename = os.path.join(DATA_PATH, partial_fname) experiment_descriptor = ExperimentDescriptor( experiment_name=experiment_name, system_name=system_name, equilibrium_simulator=systems[system_name], splitting_name=splitting_name, splitting_string=splitting, timestep_in_fs=2.0, marginal="configuration", collision_rate_name="low", collision_rate=1.0 / unit.picoseconds, n_protocol_samples=n_protocol_samples, protocol_length=protocol_length, h_mass_factor=1) experiments.append(Experiment(experiment_descriptor, full_filename)) i += 1 if __name__ == "__main__": print(len(experiments)) import sys job_id = int(sys.argv[1])