Coverage for gpaw/test/symmetry/test_check.py: 100%

1"""Example from the gpaw-dev ML. 

2 

3 

4 https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2016-January/003864.html 

5""" 

6from ase import Atoms 

7from gpaw.symmetry import atoms2symmetry 

8 

9 

10def test_symmetry_check(): 

11 a = 3.9 

12 atoms = Atoms('Ge2Si4', 

13 cell=[[a, 0, 0], 

14 [0, a, 0], 

15 [-a / 2, -a / 2, a * 3 / 2**0.5]], 

16 scaled_positions=[[2 / 3, 2 / 3, 1 / 3], 

17 [11 / 12, 5 / 12, 5 / 6], 

18 [0, 0, 0], 

19 [1 / 4, 3 / 4, 1 / 2], 

20 [1 / 3, 1 / 3, 2 / 3], 

21 [7 / 12, 1 / 12, 1 / 6]], 

22 pbc=True) 

23 sym = atoms2symmetry(atoms) 

24 ok = sym.check_grid((20, 20, 40)) 

25 assert not ok