def check_pyposmat_configuration(args): _config_fn = args.configuration print('checking pyposmat configuration file') print('pyposmat_configuration_file:{}'.format(_config_fn)) from pypospack.pyposmat.data import PyposmatConfigurationFile o = PyposmatConfigurationFile() o.read(filename=_config_fn) o.validate()
qoi_constraints['qoi_constraints']['Ni_fcc.isf.abserr'] = [ '<', 1.00 * abs(qoi_db.qois['Ni_fcc.isf']['target']) ] qoi_constraints['qoi_constraints']['E_Ni_fcc_bcc'] = ['>', 0.] #qoi_constraints['qoi_constraints']['E_Ni_fcc_sc'] = ['>',0.] qoi_constraints['qoi_constraints']['E_Ni_fcc_hcp'] = ['>', 0.] qoi_constraints['qoi_constraints']['E_Ni_fcc_dia'] = ['>', 0.] qoi_constraints['filter_by_cost_function'] = OrderedDict([ ('weighting_scheme_type', 'scale_by_qoi_target'), ('loss_function_type', 'abs_error'), ('cost_function_type', 'weighted_sum'), ('pct_to_keep', 0.95), ('n_potentials_min', 500), ('n_potentials_max', 10000) ]) if __name__ == '__main__': from pypospack.pyposmat.data import PyposmatConfigurationFile pyposmat_filename_in = 'pyposmat.config.in' configuration = PyposmatConfigurationFile() configuration.qois = qoi_db.qois configuration.qoi_constraints = qoi_constraints configuration.structures = structure_db configuration.potential = potential_formalism configuration.sampling_type = sampling configuration.sampling_distribution = parameter_distribution configuration.sampling_constraints = parameter_constraints configuration.write(filename=pyposmat_filename_in) configuration = PyposmatConfigurationFile() configuration.read(filename=pyposmat_filename_in) configuration.validate()
import os import importlib import pypospack.potential from pypospack.pyposmat.data import PyposmatConfigurationFile if __name__ == "__main__": import pypospack.utils config_fn = os.path.join( pypospack.utils.get_pypospack_root_directory(), 'data/Ni__eam__born_exp_fs__3.5NN/pyposmat.config.in') o = PyposmatConfigurationFile() o.read(filename=config_fn) o.validate()