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import pytest
from ase.build import bulk, molecule
from ase.io import write
@pytest.fixture
def atoms():
return bulk('Au')
@pytest.fixture
def fname(atoms):
filename = 'file.traj'
write(filename, atoms)
return filename
def test_exec_fail_withoutcode(cli, fname):
cli.ase('exec', fname, expect_fail=True)
def test_exec_atoms(cli, fname, atoms):
out = cli.ase('exec', fname, '-e', 'print(atoms.symbols)')
assert out.strip() == str(atoms.symbols)
def test_exec_index(cli, fname):
out = cli.ase('exec', fname, '-e', 'print(index)')
assert out.strip() == str(0)
def test_exec_images(cli, fname, atoms):
out = cli.ase('exec', fname, '-e', 'print(len(images[0]))')
assert out.strip() == str(len(atoms))
@pytest.fixture
def images():
images = []
for name in ['C6H6', 'H2O', 'CO']:
images.append(molecule(name))
return images
@pytest.fixture
def fnameimages(images):
filename = 'fileimgs.xyz'
write(filename, images)
return filename
@pytest.fixture
def execfilename():
filename = 'execcode.py'
with open(filename, 'w') as f:
f.write('print(len(atoms))')
return filename
def test_exec_file(cli, images, fnameimages, execfilename):
out = cli.ase('exec', fnameimages, '-E', execfilename)
out_expected = [str(len(atoms)) for atoms in images]
assert out.split() == out_expected
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