Coverage for gpaw/test/pw/test_direct.py: 79%

1from ase import Atoms 

2from gpaw import GPAW, PW 

3from gpaw.mpi import world 

4import pytest 

5 

6 

7@pytest.mark.legacy 

8def test_pw_direct(): 

9 if world.size == 1: 

10 atoms = Atoms('H', cell=(2, 2, 2), pbc=True) 

11 atoms.calc = GPAW(mode=PW(300, force_complex_dtype=True), 

12 eigensolver='direct') 

13 atoms.get_potential_energy() 

14 

15 if world.size == 2: 

16 atoms = Atoms('H', cell=(2, 2, 2), pbc=True) 

17 atoms.calc = GPAW(mode=PW(300), 

18 eigensolver='direct', 

19 kpts=(3, 2, 2)) 

20 atoms.get_potential_energy()