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# fmt: off
import pytest
from ase.build import bulk
from ase.io import write
@pytest.fixture()
def fname(testdir):
atoms = bulk('Au')
filename = 'file.traj'
write(filename, atoms)
return filename
def test_run_eos(cli, fname):
output = cli.ase('run', 'emt', fname, '--equation-of-state=4,2.0')
print(output)
for line in output.splitlines():
if line.startswith('fitted volume'):
vol = float(line.split()[-1])
assert vol == pytest.approx(16.7, abs=0.05)
return
raise ValueError('Volume not found')
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