Coverage for gpaw/test/test_force_as_stop.py: 100%

1from ase import Atoms 

2from gpaw import GPAW 

3 

4 

5def test_force_as_stop(): 

6 H2 = Atoms('H2', positions=[(0, 0, 0), (1, 0, 0)]) 

7 H2.set_cell((3, 3.1, 3.2)) 

8 H2.center() 

9 calc = GPAW(mode='fd', 

10 convergence={'forces': 0.01, 

11 'density': 100, 

12 'energy': 100, 

13 'eigenstates': 100}) 

14 H2.calc = calc 

15 H2.get_potential_energy() 

16 n = calc.get_number_of_iterations() 

17 assert 7 <= n <= 11, n