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import pytest
import numpy as np
from ase import Atoms
from ase.io import read, write
@pytest.mark.parametrize('pbc', [False, [True, True, False], True])
@pytest.mark.parametrize('cell', [None, [[2.5, 0, 0], [2, 4, 0], [1, 2, 3]]])
@pytest.mark.parametrize('write_format', ['gen', 'dftb'])
def test_gen(pbc, cell, write_format):
atoms = Atoms(symbols='OCO', pbc=pbc, cell=cell,
positions=[[-0.1, 1.2, 0.3],
[-0.1, 0.0, 0.2],
[0.4, -0.9, 0.0]])
write('test.gen', atoms, format=write_format)
atoms_new = read('test.gen')
assert np.all(atoms_new.numbers == atoms.numbers)
assert np.allclose(atoms_new.positions, atoms.positions)
if atoms.pbc.any():
assert np.all(atoms_new.pbc)
if atoms.cell is not None:
assert np.allclose(atoms_new.cell, atoms.cell)
else:
assert np.all(~atoms_new.pbc)
assert np.allclose(atoms_new.cell, 0.)
def test_gen_multiple():
# Try with multiple images. This is not supported by the
# format and should fail
atoms = Atoms('H2')
with pytest.raises(ValueError):
write('test.gen', [atoms, atoms])
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