Coverage for gpaw/test/sjm/test_gpw.py: 38%

1import pytest 

2from gpaw import restart 

3from gpaw.solvation.sjm import SJM 

4 

5 

6# Test wrting and reading of the SJM object into the gpw file 

7@pytest.mark.old_gpaw_only 

8# @pytest.mark.ci 

9def test_gpw(in_tmp_dir, atoms): 

10 atoms.calc.set(sj={'target_potential': None}) 

11 

12 E1 = atoms.get_potential_energy() 

13 atoms.calc.write('test.gpw', mode='all') 

14 

15 atoms2, calc = restart('test.gpw', Class=SJM) 

16 E2 = atoms2.get_potential_energy() 

17 h = atoms2.calc.stuff_for_hamiltonian[0].effective_potential 

18 assert h.unsolv_backside 

19 assert E1 == E2