@pytest.fixture(scope='module')
def all_lmp():
    all_lmp_dict = {}
    species = ['H', 'He']
    specie_symbol_list = ' '.join(species)
    masses = [f'{i} {_Z_to_mass[_element_to_Z[species[i]]]}' for i in range(len(species))]
    parameters = {'command': os.environ.get('lmp'), 'newton': 'off', 'pair_style': 'mgp', 'mass': masses}
    for bodies in body_list:
        for multihyps in multi_list:
            label = f'{bodies}{multihyps}'
            files = [f'{label}.mgp']
            by = ('yes' if (bodies == '2') else 'no')
            ty = ('yes' if (bodies == '3') else 'no')
            parameters['pair_coeff'] = [f'* * {label}.mgp {specie_symbol_list} {by} {ty}']
            lmp_calc = LAMMPS(label=label, keep_tmp_files=True, tmp_dir='./tmp/', parameters=parameters, files=files, specorder=species)
            all_lmp_dict[f'{bodies}{multihyps}'] = lmp_calc
    (yield all_lmp_dict)
    del all_lmp_dict
@pytest.fixture(scope='module')
def all_lmp():
    all_lmp_dict = {}
    species = ['H', 'He']
    specie_symbol_list = ' '.join(species)
    masses = [f'{i} {_Z_to_mass[_element_to_Z[species[i]]]}' for i in range(len(species))]
    parameters = {'command': os.environ.get('lmp'), 'newton': 'off', 'pair_style': 'mgp', 'mass': masses}
    for bodies in body_list:
        for multihyps in multi_list:
            label = f'{bodies}{multihyps}'
            files = [f'{label}.mgp']
            by = ('yes' if (bodies == '2') else 'no')
            ty = ('yes' if (bodies == '3') else 'no')
            parameters['pair_coeff'] = [f'* * {label}.mgp {specie_symbol_list} {by} {ty}']
            lmp_calc = LAMMPS(label=label, keep_tmp_files=True, tmp_dir='./tmp/', parameters=parameters, files=files, specorder=species)
            all_lmp_dict[f'{bodies}{multihyps}'] = lmp_calc
    (yield all_lmp_dict)
    del all_lmp_dict