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# fmt: off
import io
from ase import Atoms
from ase.calculators.emt import EMT
from ase.optimize import BFGS
from ase.vibrations import Vibrations
expected_summary = """---------------------
# meV cm^-1
---------------------
0 0.0 0.0
1 0.0 0.0
2 0.0 0.0
3 1.4 11.5
4 1.4 11.5
5 152.7 1231.3
---------------------
Zero-point energy: 0.078 eV
"""
def test_vibrations_example(testdir):
"""Test the example from the Vibrations.__init__() docstring"""
n2 = Atoms('N2', [(0, 0, 0), (0, 0, 1.1)],
calculator=EMT())
BFGS(n2).run(fmax=0.01)
vib = Vibrations(n2)
vib.run()
with io.StringIO() as fd:
vib.summary(log=fd)
fd.seek(0)
summary = fd.read()
assert len(summary.split()) == len(expected_summary.split())
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