def write_configuration_file(filename='pyposmat.config'):
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=filename)
qoi_db.add_qoi(qoi_name="MgO_NaCl.G",
qoi_type='shear_modulus',
structures=OrderedDict([('ideal', 'MgO_NaCl')]),
target=92.66)
qoi_db.add_qoi(qoi_name="MgO_NaCl.001s",
qoi_type="E_surface",
structures=OrderedDict([
('slab', 'MgO_NaCl_001s'),
('ideal', 'MgO_NaCl'),
], ),
target=0.05595)
qoi_constraints = OrderedDict()
#------------------------------------------------------------------------------
# WRITE CONFIGURATION FILE
# this is currently creating a race condition, where the file is being written
# by multiple ranks to the same location.
#------------------------------------------------------------------------------
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)