Coverage for gpaw/test/hyperfine/test_hyperfine_cli.py: 100%

1"""Test hyperfine parameter CLI.""" 

2import pytest 

3import numpy as np 

4 

5from gpaw.hyperfine import main 

6 

7 

8@pytest.mark.parametrize('option', ['', '-x', '-d']) 

9@pytest.mark.serial 

10def test_hyperfine_cli(gpw_files, capsys, option): 

11 file = gpw_files['o2_pw'] 

12 main(f'{file} -g O:-0.757 -u MHz {option}'.split()) 

13 out = capsys.readouterr().out 

14 print(out) 

15 lines = [line.split() for line in out.splitlines()] 

16 if option == '-x': 

17 ref = [0.689, 33.74, -246.58, -246.58, 0.0, 0.0, 0.0] 

18 elif option == '-d': 

19 ref = [0.689, -78.01, -78.01, 202.31] 

20 else: 

21 ref = [0.689, 202.31, -78.01, -78.01, 0.0, 0.0, 0.0] 

22 for line in lines[3:5]: 

23 errors = (np.array([float(x) for x in line[2:]]) - ref) 

24 assert abs(errors).max() < 0.2 

25 assert float(lines[7][3]) == 2.0 

26 assert float(lines[10][1]) == -0.757