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_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 configure_qoi_manager(self,qois=None,use_fitting_qois=True,use_testing_qois=False): if qois is not None: _qois = copy.deepcopy(qois) else: _qois = OrderedDict() if use_fitting_qois: for k,v in self.configuration.qois.items(): _qois[k]=v if use_testing_qois: for k,v in self.configuration.qois_validation.items(): _qois[k]=v PyposmatEngine.configure_qoi_manager(self,_qois)
def test__configure_qoi_manager(): engine = PyposmatEngine(filename_in=_pyposmat_config_fn, filename_out='pyposmat.config.out') engine.read_configuration_file() engine.configure_qoi_manager()
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')