def test_input_creation( db_test_app, # pylint: disable=unused-argument get_potential_data, calc_type, potential_type, file_regression, ): """ Test the generation of the input file for lammps """ pot_data = get_potential_data(potential_type) potential_data = DataFactory('lammps.potential')( potential_type=pot_data.type, data=pot_data.data, ) parameter_data = get_calc_parameters( '17 Aug 2017', calc_type, potential_data.default_units, potential_type, ) calc = CalculationFactory(calc_type) content = calc.create_main_input_content( parameter_data, potential_data, kind_symbols=['A', 'B'], structure_filename='input.data', trajectory_filename='output.traj', system_filename='sys_info.txt', restart_filename='calc.restart', ) file_regression.check(content)
def test_input_creation(db_test_app, get_potential_data, calc_type, potential_type, file_regression): pot_data = get_potential_data(potential_type) potential_data = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) parameter_data = get_calc_parameters("17 Aug 2017", calc_type, potential_data.default_units, potential_type) calc = CalculationFactory(calc_type) content = calc.create_main_input_content( parameter_data, potential_data, kind_symbols=["A", "B"], structure_filename="input.data", trajectory_filename="output.traj", system_filename="sys_info.txt", restart_filename="calc.restart", ) file_regression.check(content)