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)