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

1import numpy as np 

2import pytest 

3 

4from ase.build import bulk 

5 

6from gpaw import get_calculation_info 

7from gpaw.mpi import world 

8 

9 

10def test_calc_info(): 

11 atoms = bulk('Si') 

12 info = get_calculation_info(atoms, 

13 h=0.3, 

14 xc='LDA', 

15 kpts={'density': 1, 'gamma': True}, 

16 mode={'name': 'lcao'}, 

17 basis='sz(dzp)', 

18 spinpol=True, 

19 comm=world, 

20 txt=None) 

21 assert len(info.ibz) == 4 

22 assert (info.grid.size == np.array([12, 12, 12])).all() 

23 assert info.nspins == 2 

24 assert info.nbands == 8 

25 assert info.wf_description is None 

26 assert info.dft_calculation() is not None 

27 

28 atoms.calc = info.ase_calculator() 

29 atoms.get_potential_energy() 

30 

31 info2 = info.update_params(mode={'name': 'pw'}) 

32 assert info2.wf_description is not None 

33 atoms.calc = info2.ase_calculator() 

34 

35 with pytest.raises(TypeError): 

36 get_calculation_info(atoms, atoms)