Coverage for gpaw/test/sjm/test_change_potential.py: 24%

1import pytest 

2 

3 

4@pytest.mark.skip('https://gitlab.com/gpaw/gpaw/-/issues/1381') 

5@pytest.mark.old_gpaw_only 

6def test_change_potential(atoms): 

7 atoms.calc.set(sj={'tol': 0.1}) 

8 

9 pot = atoms.calc.parameters['sj']['target_potential'] 

10 tol = atoms.calc.parameters['sj']['tol'] 

11 E1 = atoms.get_potential_energy() 

12 print(pot, atoms.calc.get_electrode_potential()) 

13 assert abs(atoms.calc.get_electrode_potential() - pot) < tol 

14 

15 atoms.calc.set(sj={'target_potential': pot - 0.1}) 

16 atoms.get_potential_energy() 

17 assert abs(atoms.calc.get_electrode_potential() - pot + 0.1) < tol 

18 

19 atoms.calc.set(sj={'target_potential': pot}) 

20 E2 = atoms.get_potential_energy() 

21 assert abs(atoms.calc.get_electrode_potential() - pot) < tol 

22 assert abs(E1 - E2) < 1e-2