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()