Coverage for gpaw/test/solvation/test_nan_radius.py: 100%

1import gpaw.solvation as solv 

2from ase import Atoms 

3import numpy as np 

4import pytest 

5 

6 

7def test_solvation_nan_radius(): 

8 atoms = Atoms('H') 

9 atoms.center(vacuum=3.0) 

10 kwargs = solv.get_HW14_water_kwargs() 

11 

12 kwargs['cavity'].effective_potential.atomic_radii = {'H': np.nan} 

13 atoms.calc = solv.SolvationGPAW(mode='fd', xc='LDA', h=0.24, **kwargs) 

14 with pytest.raises(ValueError): 

15 atoms.get_potential_energy()