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)
def write_configuration_file(
filename,
qois,
potential_definition,
structures):
configuration = PyposmatConfigurationFile()
configuration.qois = qois
configuration.potential = potential_definition
configuration.sampling_distribution = parameter_distribution
configuration.structures = structures
configuration.write(filename=filename)
def write_configuration_file(config_fn):
import Si_sw
#------------------------------------------------------------------------------
# WRITE CONFIGURATION FILE
#------------------------------------------------------------------------------
Si_sw_configuration = PyposmatConfigurationFile()
Si_sw_configuration.qois = Si_sw.Si_sw_qoi_db.qois
Si_sw_configuration.potential = Si_sw.Si_sw_potential
Si_sw_configuration.structures = Si_sw.Si_sw_structures
Si_sw_configuration.sampling_type = Si_sw.Si_sw_sampling
Si_sw_configuration.sampling_distribution = Si_sw.Si_sw_parameter_distribution
Si_sw_configuration.write(filename=config_fn)
Si_sw_configuration.read(filename=config_fn)
def write_configuration_file(config_fn):
"""
Args:
config_fn(str): the name of the configuration file
"""
from pypospack.pyposmat.data import PyposmatDataFile
import Ni__eam__morse_exp_universal as Ni__eam
Ni_eam_configuration = PyposmatConfigurationFile()
Ni_eam_configuration.qois = Ni_eam.Ni_qoi_db.qois
Ni_eam_configuration.potential = Ni_eam.Ni_eam_potential_formalism
Ni_eam_configuration.structures = Ni_eam.Ni_structure_db
Ni_eam_configuration.sampling_type = Ni_eam.Ni_eam_sampling
Ni_eam_configuration.sampling_distribution =Ni_eam.Ni_eam_parameter_distribution
Ni_eam_configuration.write(filename=config_fn)
Ni_eam_configuration.read(filename=config_fn)
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)
s = [80 * '-']
s += ['{:^80}'.format('ERROR_NAMES')]
s += [80 * '-']
s += [p for p in _error_names]
self.log("\n".join(s))
if __name__ == "__main__":
import Ni__eam__morse_exp_universal as Ni_eam
#------------------------------------------------------------------------------
# WRITE CONFIGURATION FILE
#------------------------------------------------------------------------------
Ni_eam_configuration = PyposmatConfigurationFile()
Ni_eam_configuration.qois = Ni_eam.Ni_qoi_db.qois
Ni_eam_configuration.potential = Ni_eam.Ni_eam_potential_formalism
Ni_eam_configuration.structures = Ni_eam.Ni_structure_db
Ni_eam_configuration.sampling_type = Ni_eam.Ni_eam_sampling
Ni_eam_configuration.sampling_distribution = Ni_eam.Ni_eam_parameter_distribution
Ni_eam_configuration.write(filename='pypospack.config.in')
Ni_eam_configuration.read(filename='pypospack.config.in')
pypospack_filename_in = 'pypospack.config.in'
pyposmat_app = PyposmatIterativeSampler(
configuration_filename=pypospack_filename_in)
pyposmat_app.read_configuration_file()
#pyposmat_app.read_configuration_file(filename=pyposmat_configuration_filename)
pyposmat_app.run_all()