Coverage for gpaw/test/point_groups/test_C2v.py: 100%

1import pytest 

2from gpaw import GPAW 

3from gpaw.point_groups import SymmetryChecker, PointGroup 

4 

5 

6@pytest.mark.serial 

7def test_c2v(gpw_files): 

8 calc = GPAW(gpw_files['h2o_lcao']) 

9 C = calc.atoms.positions[0] 

10 pg = PointGroup('C2v') 

11 sc = SymmetryChecker(pg, C, 2.0) 

12 symmetries = '' 

13 for n in range(4): 

14 print('-' * 70) 

15 dct = sc.check_band(calc, n) 

16 sym = dct['symmetry'] 

17 symmetries += sym 

18 assert dct['characters'][sym] == pytest.approx(1, abs=0.01) 

19 assert symmetries == 'A1B2A1B1'