Coverage for gpaw/test/cli/test_basis.py: 100%

1""" 

2Test the `gpaw basis` subcommand. 

3""" 

4from __future__ import annotations 

5 

6import pathlib 

7import subprocess 

8import shlex 

9import sys 

10from collections.abc import Collection 

11 

12import pytest 

13 

14from gpaw.setup_data import search_for_file 

15 

16 

17@pytest.mark.parametrize( 

18 ('search', 'flags', 'expected_outputs'), 

19 [ 

20 # Standard use 

21 (False, None, ['H.dzp.basis', 'Cl.dzp.basis']), 

22 # Search for the setup files among the installed datasets 

23 (True, None, ['H.dzp.basis', 'Cl.dzp.basis']), 

24 # Triple-zeta polarized functions 

25 (True, '--type=tzp', ['H.tzp.basis', 'Cl.tzp.basis']), 

26 # Other flags 

27 (True, 

28 '--name=foo --tail=.1,.2,.3 --energy=.3 --vconf-sharp-confinement', 

29 ['H.foo.dzp.basis', 'Cl.foo.dzp.basis'])]) 

30@pytest.mark.serial 

31def test_gpaw_basis_subcommand( 

32 search: bool, 

33 flags: str | None, 

34 expected_outputs: Collection[str], 

35 in_tmp_dir: pathlib.Path) -> None: 

36 """ 

37 Test generating basis-set files with the `gpaw basis` subcommand. 

38 """ 

39 cmd = [sys.executable, '-m', 'gpaw', '-T', 'basis'] 

40 setup_files = ['H.PBE', 'Cl.PBE'] 

41 if flags is not None: 

42 cmd.extend(shlex.split(flags)) 

43 if search: 

44 cmd.append('--search') 

45 cmd.extend(setup_files) 

46 else: 

47 for setup in setup_files: 

48 filename, _ = search_for_file(setup) 

49 cmd.append(filename) 

50 assert not subprocess.run(cmd).returncode 

51 files = {path.name for path in in_tmp_dir.iterdir()} 

52 assert files == set(expected_outputs) 

53 

54 

55@pytest.mark.serial 

56def test_old_gpaw_basis_tool( 

57 in_tmp_dir: pathlib.Path) -> None: 

58 """ 

59 Test generating basis-set files with the old `gpaw-basis` CLI tool. 

60 """ 

61 # From atomic species 

62 cmd = ['gpaw-basis', 

63 '--xc', 'PBE', 

64 '--name', 'myfile', 

65 '--type', 'tzp', 

66 '--save-setup', 

67 'H', 'Cl'] 

68 assert not subprocess.run(cmd).returncode 

69 assert ({path.name for path in in_tmp_dir.iterdir()} 

70 == {'H.myfile.tzp.basis', 'Cl.myfile.tzp.basis', 

71 'H.myfile.PBE', 'Cl.myfile.PBE'}) 

72 # From the generated PAW setups 

73 assert not subprocess.run(['gpaw-basis', 

74 'H.myfile.PBE', 'Cl.myfile.PBE']).returncode 

75 assert ({path.name for path in in_tmp_dir.iterdir()} 

76 == {'H.myfile.tzp.basis', 'Cl.myfile.tzp.basis', 

77 'H.myfile.PBE', 'Cl.myfile.PBE', 

78 'H.dzp.basis', 'Cl.dzp.basis'})