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python-ase
2582.patch
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File 2582.patch of Package python-ase
From 5e733253d9e791ed1568076ede93a983f27979f6 Mon Sep 17 00:00:00 2001 From: "Adam J. Jackson" <a.j.jackson@physics.org> Date: Tue, 30 Nov 2021 09:51:47 +0000 Subject: [PATCH] TST: Vibration slab test should check for movement in ANY direction It is possible for a perfectly good eigenvector to be zero in some Cartesian direction; this was encountered in #976 and appears to be architecture-dependent. --- ase/test/vibrations/test_vib.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ase/test/vibrations/test_vib.py b/ase/test/vibrations/test_vib.py index fe28ff13e5..7786a47aec 100644 --- a/ase/test/vibrations/test_vib.py +++ b/ase/test/vibrations/test_vib.py @@ -524,4 +524,4 @@ class TestSlab: 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:, :]) + assert np.all(np.any(vibs.get_mode(i)[-2:, :], axis=1)) -- GitLab
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