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__configure_task_manager():
engine = PyposmatEngine(filename_in=config_fn,
filename_out='pyposmat.config.out')
engine.create_base_directories()
engine.read_configuration_file()
engine.configure_qoi_manager()
engine.configure_task_manager()
from pypospack.task import TaskManager
assert type(engine.task_manager) is TaskManager
cleanup_simulation_directories()
def configure_task_manager(self):
PyposmatEngine.configure_task_manager(self)
from pypospack.exceptions import LammpsSimulationError
filename_in = "pypospack.config.in"
filename_out = "pypospack.results.out"
a0 = 3.52
r0 = 1 / (2**0.5) * a0
parameters = OrderedDict()
parameters['p_NiNi_phi0'] = 1.0
parameters['p_NiNi_gamma'] = 2.0
parameters['p_NiNi_r0'] = r0
parameters['d_Ni_rho0'] = 1.0
parameters['d_Ni_beta'] = 4.0
parameters['d_Ni_r0'] = r0
parameters['e_Ni_latticetype'] = 'fcc'
parameters['e_Ni_ecoh'] = -4.45
parameters['e_Ni_B'] = 188.
parameters['e_Ni_a0'] = a0
if __name__ == "__main__":
engine = PyposmatEngine(filename_in=filename_in, filename_out=filename_out)
engine.read_configuration_file(
filename=os.path.join('data', 'pyposmat.config.in'))
engine.configure_qoi_manager()
engine.configure_task_manager()
try:
engine.evaluate_parameter_set(parameters=parameters)
except LammpsSimulationError as e:
print('lammps_simulation_error')
