[Debichem-devel] Bug#1095739: mdanalysis FTBFS on i386

[Adrian Bunk]

Source: mdanalysis
Version: 2.8.0-1
Severity: serious
Tags: ftbfs patch
X-Debbugs-Cc: Drew Parsons <dparsons at 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