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def test_gaussian_cmdline(cli):
from ase.db import connect
from ase.io import read
from ase.io.jsonio import read_json
cli.shell("""\
ase build O O.xyz && ase run gaussian O.xyz -o gaussian_cmdline.json &&
ase build O2 O2.xyz && ase run gaussian O2.xyz -o gaussian_cmdline.json""",
'gaussian')
c = connect('gaussian_cmdline.json')
dct = read_json('gaussian_cmdline.json')
for index, name in enumerate(['O', 'O2']):
d = c.get(index + 1)
id = d.id
e1 = d.energy
e2 = c.get_atoms(id).get_potential_energy()
e3 = read(name + '.log').get_potential_energy()
e4 = dct[id]['energy']
assert e1 == e2 == e3 == e4
print(e1)
ae = 2 * c.get(1).energy - c.get(2).energy
assert abs(ae - 0.65376) < 1e-3
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