1from ase import Atoms
2from gpaw import GPAW
3import numpy as np
4
5
6def test_atoms_too_close():
7    atoms = Atoms('H2', [(0.0, 0.0, 0.0),
8                         (0.0, 0.0, 3.995)],
9                  cell=(4, 4, 4), pbc=True)
10
11    calc = GPAW(txt=None)
12    atoms.calc = calc
13    try:
14        calc.initialize(atoms)
15        calc.set_positions(atoms)
16    except RuntimeError as err:
17        print('got error as expected: {}'.format(err))
18    else:
19        # silly exception where we actually skip the check for older numpies
20        if hasattr(np, 'divmod'):
21            assert 2 + 2 == 5
22