Coverage for gpaw/test/pseudopotential/test_sg15_ni.py: 64%

1import pytest 

2from gpaw.setup import create_setup 

3 

4 

5def test_sg15_ni(): 

6 try: 

7 s = create_setup('Ni', 'PBE', type='sg15') 

8 except FileNotFoundError: 

9 pytest.skip('No SG15 PP for Ni found') 

10 f_sJ = s.calculate_initial_occupation_numbers(2.0, False, 0.0, 2) 

11 print(f_sJ) 

12 up, dn = f_sJ.sum(axis=1) 

13 assert up - dn == pytest.approx(2.0)