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()