Coverage for gpaw/test/elph/test_supercell.py: 100%

1"""Basic test of elph/supercell/ 

2 

3""" 

4import numpy as np 

5import pytest 

6 

7from gpaw.elph import Supercell 

8from gpaw.mpi import world 

9 

10SUPERCELL = (2, 1, 1) 

11 

12g00 = np.array([[[[-1.12259936e-06, 1.25832645e-02], 

13 [1.25832645e-02, 4.04316008e-02]], 

14 [[3.46964784e-02, 1.25839117e-02], 

15 [1.37267189e-02, 4.76311583e-07]]], 

16 [[[3.46964784e-02, 1.37267189e-02], 

17 [1.25839117e-02, 4.76311583e-07]], 

18 [[3.80642006e-07, -1.37265345e-02], 

19 [-1.37265345e-02, -4.04323116e-02]]]]) 

20 

21 

22@pytest.mark.slow 

23@pytest.mark.skipif(world.size > 2, 

24 reason='world.size > 2') 

25@pytest.mark.elph 

26def test_supercell(module_tmp_path, supercell_cache): 

27 # Generate supercell_cache 

28 supercell_cache 

29 

30 # read supercell matrix 

31 g_xsNNMM, basis_info = Supercell.load_supercell_matrix() 

32 assert g_xsNNMM.shape == (6, 1, 2, 2, 2, 2) 

33 print(g_xsNNMM[0, 0]) 

34 assert g_xsNNMM[0, 0] == pytest.approx(g00, rel=1e-2, abs=1e-4)