Coverage for gpaw/test/pseudopotential/test_ah.py: 100%

1from ase.build import bulk 

2from gpaw import GPAW, PW 

3import pytest 

4 

5 

6@pytest.mark.stress 

7def test_pseudopotential_ah(in_tmp_dir): 

8 si = bulk('Si', 'diamond', a=5.5, cubic=not True) 

9 si.calc = GPAW(mode=PW(200), 

10 setups='ah', 

11 kpts=(2, 2, 2)) 

12 f = si.get_forces() 

13 assert f == pytest.approx(0.0) 

14 s = si.get_stress() 

15 assert s[3:] == pytest.approx(0.0) 

16 assert s[:3] == pytest.approx(0.299, abs=0.001) 

17 si.calc.write('Si.gpw', 'all') 

18 GPAW('Si.gpw')