Bug#913455: spglib breaks cod-tools autopkgtest

[Andrius Merkys]

Control: found -1 spglib/1.11.1-1
Control: owner !

Dear Paul,

thanks for reporting the bug. I confirm I can reproduce it with spglib/1.11.1, a bugfixed upstream release which I have just uploaded to Debian. I will look into the discrepancies in the autopkgtest ASAP.

Best wishes,
Andrius

On 2018-11-11 09:09, Paul Gevers wrote:
> Source: spglib, cod-tools
> Control: found -1 spglib/1.11.0-1
> Control: found -1 cod-tools/2.2+dfsg-3
> X-Debbugs-CC: debian-ci at lists.debian.org
> User: debian-ci at lists.debian.org
> Usertags: breaks needs-update
>
> Dear maintainers,
>
> With a recent upload of spglib the autopkgtest of cod-tools fails in
> testing when that autopkgtest is run with the binary packages of spglib
> from unstable. It passes when run with only packages from testing. In
> tabular form:
>                        pass            fail
> spglib                 from testing    1.11.0-1
> cod-tools              from testing    2.2+dfsg-3
> all others             from testing    from testing
>
> I copied some of the output at the bottom of this report.
>
> Currently this regression is contributing to the delay of the migration
> of spglib to testing [1]. Due to the nature of this issue, I filed this
> bug report against both packages. Can you please investigate the
> situation and reassign the bug to the right package? If needed, please
> change the bug's severity.
>
> More information about this bug and the reason for filing it can be found on
> https://wiki.debian.org/ContinuousIntegration/RegressionEmailInformation
>
> Paul
>
> [1] https://qa.debian.org/excuses.php?package=spglib
>
> https://ci.debian.net/data/autopkgtest/testing/amd64/c/cod-tools/1296192/log.gz
>
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_001.inp:
> FAILED:
> 50,53c50,53
> < V1 V 0.5 0.8222 0.25 0.00000 Uiso 1.00
> < H2 H 0.5 0.5149 0.25 0.00000 Uiso 0.50
> < O9 O 0 0.7111 0.25 0.00000 Uiso 1.00
> < O10 O 0 0.9262 0.25 0.00000 Uiso 1.00
> ---
>> V1 V 0.5 0.1778 0.25 0.00000 Uiso 1.00
>> H2 H 0.5 0.4851 0.25 0.00000 Uiso 0.50
>> O9 O 1 0.2889 0.25 0.00000 Uiso 1.00
>> O10 O 1 0.0738 0.25 0.00000 Uiso 1.00
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_002.inp:
> OK
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_003.inp:
> Test skipped by request - test only compatible with spglib v1.9.9
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_004.inp:
> Test skipped by request - test only compatible with spglib v1.9.9
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_005.inp:
> FAILED:
> 32,33c32,33
> < _cell_angle_alpha                89.9999831346
> < _cell_angle_beta                 89.9999831346
> ---
>> _cell_angle_alpha                90.0000168654
>> _cell_angle_beta                 90.0000168654
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_006.inp:
> OK
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_007.inp:
> Test skipped by request - test only compatible with spglib v1.9.9
> /tmp/autopkgtest-lxc.9ex462xd/downtmp/autopkgtest_tmp/tests/cases/cif_find_symmetry_008.inp:
> FAILED:
> 2c2
> < _cell_length_a                   4.01206506674
> ---
>> _cell_length_a                   4.01206456672
> 5,7c5,7
> < _cell_angle_alpha                90.0000000001
> < _cell_angle_beta                 89.9999999995
> < _cell_angle_gamma                120.000007695
> ---
>> _cell_angle_alpha                89.9999999999
>> _cell_angle_beta                 89.9999999996
>> _cell_angle_gamma                119.999995327
> 24,25c24,25
> < Ac 0.333333333333 0.666666666667 0.666666666667
> < Ac 0.666666666667 0.333333333333 0.555533333333
> ---
>> Ac 0.666666666667 0.333333333333 0.333333333333
>> Ac 0.333333333333 0.666666666667 0.444466666667
>
-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325
LT-10257 Vilnius, Lithuania

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