def test__lammps_potential_file__BNC():
import pypospack.utils
pypospack_root_path = pypospack.utils.get_pypospack_root_directory()
symbols = ['B', 'N', 'C']
potential = TersoffPotential(symbols=symbols)
str_potential_mod = potential.lammps_potential_section_to_string()
def test__lammps_potential_file__BNC():
import pypospack.utils
pypospack_root_path = pypospack.utils.get_pypospack_root_directory()
filename_ = os.path.join(pypospack_root_path, 'dev', 'potential',
'threebody', 'BNC.tersoff')
symbols = ['B', 'N', 'C']
potential = TersoffPotential(symbols=symbols)
potential.read_lammps_potential_file(filename=filename_)
def dev__read_lammps_potential_file():
filename = os.path.join('..', 'threebody', 'BNC.tersoff')
symbols = ['B', 'N', 'C']
potential = TersoffPotential(symbols=symbols)
potential.read_lammps_potential_file(filename=filename)
for k, v in potential.parameters.items():
print(k, v)
def dev__lammps_potential_section_to_string__BNC():
symbols = ['B', 'N', 'C']
potential = TersoffPotential(symbols=symbols)
str_potential_mod = potential.lammps_potential_section_to_string()
print('str_potential_mod:{}'.format(str_potential_mod))
def test__lammps_potential_section_to_string__BNC():
symbols = ['B', 'N', 'C']
potential = TersoffPotential(symbols=symbols)
str_potential_mod = potential.lammps_potential_section_to_string()
assert isinstance(str_potential_mod, str)