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from ase.build import bulk
from ase.io.bytes import to_bytes, parse_images, parse_atoms
from ase.calculators.calculator import compare_atoms
atoms = bulk('Ti')
images = [bulk('Au'), bulk('Ti'), bulk('NaCl', 'rocksalt', 17)]
def test_format():
fmt = 'traj' # TODO: parametrize?
buf = to_bytes(atoms, format=fmt)
atoms1 = parse_atoms(buf)
err = compare_atoms(atoms, atoms1)
assert not err, err # Should be empty list
buf = to_bytes(images, format=fmt)
images1 = parse_images(buf)
assert len(images) == len(images1)
for img, img1 in zip(images, images1):
err = compare_atoms(img, img1)
assert not err, err
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