Source: mdanalysis Version: 2.8.0-1 Severity: serious Tags: ftbfs patch X-Debbugs-Cc: Drew Parsons <dpars...@debian.org>
https://buildd.debian.org/status/fetch.php?pkg=mdanalysis&arch=i386&ver=2.8.0-1&stamp=1739236579&raw=0 ... =================================== FAILURES =================================== ___________________ TestAlign.test_AlignTraj_custom_weights ____________________ self = <MDAnalysisTests.analysis.test_align.TestAlign object at 0xec988fa8> universe = <Universe with 3341 atoms>, reference = <Universe with 3341 atoms> tmpdir = local('/tmp/pytest-of-buildd/pytest-0/test_AlignTraj_custom_weights0') def test_AlignTraj_custom_weights(self, universe, reference, tmpdir): weights = np.zeros(universe.atoms.n_atoms) ca = universe.select_atoms('name CA') weights[ca.indices] = 1 outfile = str(tmpdir.join('align_test.dcd')) x = align.AlignTraj(universe, reference, filename=outfile, select='name CA').run() x_weights = align.AlignTraj(universe, reference, filename=outfile, weights=weights).run() > assert_allclose(x.results.rmsd, x_weights.results.rmsd, rtol=0, > atol=1.5e-7) E AssertionError: E Not equal to tolerance rtol=0, atol=1.5e-07 E E Mismatched elements: 1 / 98 (1.02%) E Max absolute difference among violations: 2.63986569e-07 E Max relative difference among violations: 1. E ACTUAL: array([0. , 0.42343 , 0.593659, 0.736831, 0.82772 , 0.915449, E 1.003441, 1.115641, 1.203921, 1.316863, 1.41319 , 1.524446, E 1.614766, 1.700183, 1.793369, 1.872636, 1.955786, 2.016655,... E DESIRED: array([2.639866e-07, 4.234303e-01, 5.936586e-01, 7.368313e-01, E 8.277203e-01, 9.154491e-01, 1.003441e+00, 1.115641e+00, E 1.203921e+00, 1.316863e+00, 1.413190e+00, 1.524446e+00,... /build/reproducible-path/mdanalysis-2.8.0/testsuite/MDAnalysisTests/analysis/test_align.py:320: AssertionError =========================== short test summary info ============================ FAILED testsuite/MDAnalysisTests/analysis/test_align.py::TestAlign::test_AlignTraj_custom_weights = 1 failed, 19082 passed, 558 skipped, 19 deselected, 7 xfailed, 2 xpassed, 170060 warnings in 671.48s (0:11:11) = ... Fix/Workaround: --- debian/rules.old 2025-02-11 02:55:50.128875372 +0000 +++ debian/rules 2025-02-11 02:56:03.624875712 +0000 @@ -11,7 +11,7 @@ SKIP_TEST_LIST += test_all_import[.analysis.hole2] journal.pcbi.1004568 ifneq (,$(findstring $(DEB_HOST_ARCH), i386)) - export DEB_CFLAGS_MAINT_APPEND += -ffloat-store + export DEB_CFLAGS_MAINT_APPEND += -ffloat-store -fexcess-precision=fast export PYBUILD_TEST_ARGS += -v SKIP_TEST_LIST += test_multiprocess_COG[u4] test_ramachandran
