def test__subselect_by_dmetric():
o_sampler = PyposmatFileSampler(
config_fn=config_fn,
data_in_fn=datafile_in_fn,
data_out_fn=datafile_out_fn
)
o_sampler.create_base_directories()
o_sampler.read_configuration_file()
o_sampler.configure_qoi_manager(use_fitting_qois=False,use_testing_qois=True)
o_sampler.configure_task_manager()
o_sampler.configure_datafile_out()
o_sampler.subselect_by_dmetric(nsmallest=n_smallest)
import pandas as pd
assert type(o_sampler.subselect_df) is pd.DataFrame
check_reference_potentials(o_sampler=o_sampler)
o_sampler.create_base_directories()
o_sampler.read_configuration_file()
# Determine which QOIS you want to calculate
# calculate only the fitting qois
#o_sampler.configure_qoi_manager(use_fitting_qois=True,use_testing_qois=False)
# Calculate only the testing qois
o_sampler.configure_qoi_manager(use_fitting_qois=False,use_testing_qois=True)
# Calculate all qois
#o_sampler.configure_qoi_manager(use_fitting_qois=True,use_testing_qois=True)
print_qoi_database(o_sampler=o_sampler)
print_qoi_manager(o_sampler=o_sampler)
o_sampler.configure_task_manager()
print_task_manager(o_sampler=o_sampler)
o_sampler.configure_datafile_out()
o_sampler.subselect_by_dmetric(nsmallest=n_smallest)
# these have been tested to work
#o_sampler._sample_from_subselect_df()
#o_sampler._sample_from_reference_potentials()
o_sampler.run_simulations()
exit()