Coverage for gpaw/test/sic/test_scfsic_h2.py: 100%

15 statements  

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1import pytest 

2 

3from gpaw import GPAW 

4 

5 

6@pytest.mark.old_gpaw_only 

7@pytest.mark.sic 

8def test_sic_scfsic_h2(in_tmp_dir, gpw_files): 

9 calc = GPAW(gpw_files["h2_sic_scfsic"]) 

10 H2 = calc.atoms 

11 H2.calc = calc 

12 calc_H = GPAW(gpw_files["h_magmom"]) 

13 H = calc_H.atoms 

14 H.calc = calc_H 

15 e1 = H.get_potential_energy() 

16 e2 = H2.get_potential_energy() 

17 de = 2 * e1 - e2 

18 # Used to be a commented out abs=0.1 

19 assert de == pytest.approx(4.5, abs=0.4) 

20 # Test forces ...