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])