def test__configure():
# this test are the submethods in the configure() method
engine = PyposmatEngine(filename_in=_pyposmat_config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
engine.read_configuration_file()
engine.configure_qoi_manager()
engine.configure_task_manager()
def test__create_base_directories():
engine = PyposmatEngine(filename_in=config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
assert all([os.path.isdir(d) for d in simulation_directories])
cleanup_simulation_directories()
def test__read_configuration_file():
engine = PyposmatEngine(filename_in=config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
engine.read_configuration_file()
from pypospack.pyposmat.data import PyposmatConfigurationFile
assert type(engine.configuration) is PyposmatConfigurationFile
cleanup_simulation_directories()
def test__configure_qoi_manager():
engine = PyposmatEngine(filename_in=config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
engine.read_configuration_file()
engine.configure_qoi_manager()
from pypospack.qoi import QoiManager
assert type(engine.qoi_manager) is QoiManager
cleanup_simulation_directories()
def test__create_base_directories():
engine = PyposmatEngine(filename_in=_pyposmat_config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
import pypospack.utils
from pypospack.pyposmat.engines import PyposmatEngine
from pypospack.pyposmat.data import PyposmatDataFile
_pypospack_root_directory = pypospack.utils.get_pypospack_root_directory()
_pyposmat_config_fn = os.path.join(_pypospack_root_directory, 'data',
'MgO_pareto_data', 'pyposmat.config.in')
engine = PyposmatEngine(filename_in=_pyposmat_config_fn,
filename_out='pyposmat.config.out')
engine.configure()
# this test are the submethods in the configure() method
engine = PyposmatEngine(filename_in=_pyposmat_config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
engine.read_configuration_file()
engine.configure_qoi_manager()
engine.configure_task_manager()
print("structure_directory:{}".format(engine.structure_directory))
print("structures")
for k, v in engine.structures['structures'].items():
print(k, v)
from pypospack.potentials.MgO import MgO_LewisCatlow
_parameters = MgO_LewisCatlow['parameters']
_results = engine.evaluate_parameter_set(parameters=_parameters)
print(80 * '-')
print('parameters')
