Source: pymatgen-core Version: 2026.4.7+dfsg1-1 Severity: serious Control: forwarded -1 https://github.com/materialsproject/pymatgen-core/issues/70
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 =================================== ____________________ TestPackmolSet.test_atoms_constraints _____________________ [gw3] linux -- Python 3.14.5 /usr/bin/python3.14 self = <test_packmol.TestPackmolSet object at 0xffff67a1d0f0> 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 0xffff7ff909b0>(array([ 3.165768, 0.049572, -4.476908])) E + where <function norm at 0xffff7ff909b0> = <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([ 3.165768, 0.049572, -4.476908]) = Site: H (3.1658, 0.0496, -4.4769).coords /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
