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

1from gpaw.grid_descriptor import GridDescriptor 

2import pytest 

3import numpy as np 

4 

5 

6def test_symmetrize_fractional_translations(): 

7 gd = GridDescriptor(N_c=np.array([5, 9, 6])) 

8 a_g = gd.empty(10) 

9 op_scc = [np.identity(3), -np.identity(3)] 

10 ft_sc = np.array([[0, 0, 0], [0.5, 0, 0]]) 

11 with pytest.raises(ValueError, match=r"^The specified number"): 

12 gd.symmetrize(a_g, op_scc, ft_sc) 

13 

14 newN_c = gd.get_nearest_compatible_grid(ft_sc) 

15 assert np.array_equal(newN_c, np.array([6, 9, 6])) 

16 ft2_sc = np.array([[1 / 20, 0, 0], [1 / 30, 1 / 4, 0]]) 

17 newN_c = gd.get_nearest_compatible_grid(ft2_sc) 

18 assert np.array_equal(newN_c, np.array([60, 8, 6]))