#1137479 pymatgen-core: FTBFS: test_packmol test_atoms_constraints fails

Package:
src:pymatgen-core
Source:
src:pymatgen-core
Submitter:
Drew Parsons
Date:
2026-05-24 09:53:02 UTC
Severity:
normal
#1137479#5
Date:
2026-05-24 09:51:30 UTC
From:
To:
test_atoms_constraints in io/test_packmol.py is fragile with different
coordinates generated on different architectures

e.g.
https://buildd.debian.org/status/fetch.php?pkg=pymatgen-core&arch=arm64&ver=2026.4.7%2Bdfsg1-3&stamp=1779556969&raw=0

=================================== FAILURES ===================================
/build/reproducible-path/pymatgen-core-2026.4.7+dfsg1/.pybuild/test_python3.14/tests/io/test_packmol.py:427: AssertionError

= 1 failed, 2507 passed, 124 skipped, 5 xfailed, 1 xpassed, 64 warnings in 251.16s (0:04:11) =

The non-H case fails similarly on i386, loong64, ppc64el.

Reported upstream
https://github.com/materialsproject/pymatgen-core/issues/70

Severity: serious since FTBFS