1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
|
import pytest
from ase.build import bulk
from ase.io import write
def test_info(cli):
assert 'numpy' in cli.ase('info')
def test_info_formats(cli):
assert 'traj' in cli.ase('info', '--formats')
def test_info_calculators(cli):
assert 'gpaw' in cli.ase('info', '--calculators')
@pytest.fixture
def fname():
atoms = bulk('Au')
filename = 'file.traj'
write(filename, atoms)
return filename
def test_info_file_ok(cli, fname):
assert 'trajectory' in cli.ase('info', fname)
def test_info_file_fail(cli):
cli.ase('info', 'nonexistent_file.traj', expect_fail=True)
|
