Public bug reported: Imported from Debian bug http://bugs.debian.org/1118027:
Source: pymatgen Version: 2025.10.7+dfsg1-1 Severity: serious Justification: FTBFS X-Debbugs-Cc: [email protected], [email protected], [email protected] User: [email protected] Usertags: arm64 User: [email protected] Usertags: ppc64 ppc64el User: [email protected] Usertags: i386 User: [email protected] Usertags: loong64 Control: forwarded -1 https://github.com/materialsproject/pymatgen/issues/4519 pymatgen 2025.10.7 FTBFS on arm64, ppc64el, i386, loong64, ppc64 in packmol tests =================================== FAILURES =================================== ____________________ TestPackmolSet.test_atoms_constraints _____________________ self = <test_packmol.TestPackmolSet object at 0xffff7443e350> def test_atoms_constraints(self): """ Test individual constraints. """ pw = PackmolBoxGen( inputfile="input.in", outputfile=Path("output.xyz"), stdoutfile=Path("stdout.txt"), control_params={"precision": 0.001}, ).get_input_set( molecules=[ { "name": "water", "number": 5, "coords": water, "constraints": ["inside sphere 0 0 0 10"], "atoms_constraints": [ {"indices": [2], "constraints": ["inside sphere 0 0 0 5"]}, {"indices": [0, 1], "constraints": ["outside sphere 0 0 0 5.5"]}, ], }, ], ) pw.write_input(f"{self.tmp_path}/with_atoms_constraints") assert os.path.isfile(f"{self.tmp_path}/with_atoms_constraints/input.in") with open(f"{self.tmp_path}/with_atoms_constraints/input.in") as f: inp = f.read() assert ("\n atoms 3\n inside sphere 0 0 0 5\n end atoms\n") in inp assert ("\n atoms 1 2\n outside sphere 0 0 0 5.5\n end atoms\n") in inp pw.run(f"{self.tmp_path}/with_atoms_constraints") assert os.path.isfile(f"{self.tmp_path}/with_atoms_constraints/output.xyz") assert os.path.isfile(f"{self.tmp_path}/with_atoms_constraints/stdout.txt") out = Molecule.from_file(f"{self.tmp_path}/with_atoms_constraints/output.xyz") assert out.composition.num_atoms == 15 for site in out: if site.specie.symbol == "H": > assert np.linalg.norm(site.coords) >= 5.49 E AssertionError: assert np.float64(5.483361163873123) >= 5.49 E + where np.float64(5.483361163873123) = <function norm at 0xffff905acff0>(array([ 3.1658, 0.0496, -4.4769])) E + where <function norm at 0xffff905acff0> = <module 'numpy.linalg' from '/usr/lib/python3/dist-packages/numpy/linalg/__init__.py'>.norm E + where <module 'numpy.linalg' from '/usr/lib/python3/dist-packages/numpy/linalg/__init__.py'> = np.linalg E + and array([ 3.1658, 0.0496, -4.4769]) = Site: H (3.1658, 0.0496, -4.4769).coords /build/reproducible-path/pymatgen-2025.10.7+dfsg1/.pybuild/test_python3.13/tests/io/test_packmol.py:427: AssertionError ... = 1 failed, 2689 passed, 159 skipped, 294 deselected, 10 xfailed, 2 xpassed, 77 warnings in 1227.19s (0:20:27) = ** Affects: pymatgen (Ubuntu) Importance: Undecided Status: New ** Affects: pymatgen (Debian) Importance: Undecided Status: New ** Tags: ftbfs update-excuse ** Bug watch added: Debian Bug tracker #1118027 https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1118027 ** Changed in: pymatgen (Debian) Remote watch: None => Debian Bug tracker #1118027 ** Tags added: ftbfs update-excuse -- You received this bug notification because you are a member of Ubuntu Bugs, which is subscribed to Ubuntu. https://bugs.launchpad.net/bugs/2138638 Title: pymatgen: test_packmol test_atoms_constraints fails on various architectures To manage notifications about this bug go to: https://bugs.launchpad.net/ubuntu/+source/pymatgen/+bug/2138638/+subscriptions -- ubuntu-bugs mailing list [email protected] https://lists.ubuntu.com/mailman/listinfo/ubuntu-bugs
