Coverage for gpaw/test/new/test_write.py: 100%

1import pytest 

2from ase.build import molecule 

3from gpaw.new.ase_interface import GPAW 

4 

5 

6@pytest.mark.parametrize('mode', ['pw', 'lcao', 'fd']) 

7@pytest.mark.parametrize('kpts', [False, True]) 

8def test_write_new_single(mode, kpts, in_tmp_dir): 

9 atoms = molecule('H2') 

10 atoms.center(vacuum=2.0) 

11 if kpts: 

12 atoms.pbc = True 

13 atoms.calc = GPAW(mode=mode, kpts=(2, 1, 1), txt=None) 

14 else: 

15 atoms.calc = GPAW(mode=mode, txt=None) 

16 atoms.get_potential_energy() 

17 

18 # write 

19 atoms.calc.write('h2.gpw', mode='all', precision='single') 

20 dft1 = atoms.calc.dft 

21 # load 

22 calc = GPAW('h2.gpw') 

23 dft2 = calc.dft 

24 assert dft1.density.nt_sR.data == pytest.approx(dft2.density.nt_sR.data) 

25 assert dft1.potential.vt_sR.data == pytest.approx( 

26 dft2.potential.vt_sR.data) 

27 for wfs1, wfs2 in zip(dft1.ibzwfs, dft2.ibzwfs): 

28 if mode == 'lcao': 

29 assert wfs1.C_nM.data == pytest.approx(wfs2.C_nM.data) 

30 else: 

31 assert wfs1.psit_nX.data == pytest.approx(wfs2.psit_nX.data)