Source: python-ase Version: 3.22.0-1 X-Debbugs-CC: debian...@lists.debian.org Severity: serious User: debian...@lists.debian.org Usertags: regression
Dear maintainer(s),
With a recent upload of python-ase the autopkgtest of python-ase fails
in testing when that autopkgtest is run with the binary packages of
python-ase from unstable. It passes when run with only packages from
testing. In tabular form:
pass fail
python-ase from testing 3.22.0-1
all others from testing from testing
I copied some of the output at the bottom of this report.
Currently this regression is blocking the migration to testing [1]. Can
you please investigate the situation and fix it?
More information about this bug and the reason for filing it can be found on
https://wiki.debian.org/ContinuousIntegration/RegressionEmailInformation
Paul
[0] You can see what packages were added from the second line of the log
file quoted below. The migration software adds source package from
unstable to the list if they are needed to install packages from
python-ase/3.22.0-1. I.e. due to versioned dependencies or breaks/conflicts.
[1] https://qa.debian.org/excuses.php?package=python-ase
https://ci.debian.net/data/autopkgtest/testing/arm64/p/python-ase/15401492/log.gz
=================================== FAILURES
===================================
______________________ TestSlab.test_vibration_on_surface
______________________
self = <ase.test.vibrations.test_vib.TestSlab object at 0xffff796eaf70>
testdir =
PosixPath('/tmp/pytest-of-debci/pytest-0/test_vibration_on_surface0')
def test_vibration_on_surface(self, testdir):
from ase.build import fcc111, add_adsorbate
ag_slab = fcc111('Ag', (4, 4, 2), a=2)
n2 = Atoms('N2', positions=[[0., 0., 0.],
[0., np.sqrt(2), np.sqrt(2)]])
add_adsorbate(ag_slab, n2, height=1, position='fcc')
# Add an interaction between the N atoms
hessian_bottom_corner = np.zeros((2, 3, 2, 3))
hessian_bottom_corner[-1, :, -2] = [1, 1, 1]
hessian_bottom_corner[-2, :, -1] = [1, 1, 1]
hessian = np.zeros((34, 3, 34, 3))
hessian[32:, :, 32:, :] = hessian_bottom_corner
ag_slab.calc = ForceConstantCalculator(hessian.reshape((34 * 3,
34 * 3)),
ref=ag_slab.copy(),
f0=np.zeros((34, 3)))
# Check that Vibrations with restricted indices returns correct
Hessian
vibs = Vibrations(ag_slab, indices=[-2, -1])
vibs.run()
vibs.read()
assert_array_almost_equal(vibs.get_vibrations().get_hessian(),
hessian_bottom_corner)
# These should blow up if the vectors don't match number of atoms
vibs.summary()
vibs.write_jmol()
for i in range(6):
# Frozen atoms should have zero displacement
assert_array_almost_equal(vibs.get_mode(i)[0], [0., 0., 0.])
# The N atoms should have finite displacement
> assert np.all(vibs.get_mode(i)[-2:, :])
E assert False
E + where False = <function all at 0xffff83033d30>(array([[
0.00000000e+00, -2.21811191e-17, 2.25296944e-17],\n
[-1.88935009e-01, 1.88935009e-01, 1.69152862e-18]]))
E + where <function all at 0xffff83033d30> = np.all
/usr/lib/python3/dist-packages/ase/test/vibrations/test_vib.py:527:
AssertionError
----------------------------- Captured stdout call
-----------------------------
---------------------
# meV cm^-1
---------------------
0 29.9i 241.3i
1 0.0 0.0
2 0.0 0.0
3 0.0 0.0
4 0.0 0.0
5 29.9 241.3
---------------------
Zero-point energy: 0.015 eV
--------------------------- Captured stdout teardown
---------------------------
Testdir: /tmp/pytest-of-debci/pytest-0/test_vibration_on_surface0
Global seed for "test/vibrations/test_vib.py:test_vibration_on_surface"
was: 16
OpenPGP_signature
Description: OpenPGP digital signature
