Your message dated Tue, 26 May 2026 13:06:28 +0000
with message-id <[email protected]>
and subject line Bug#1030722: fixed in pymatgen 2026.3.23+dfsg1-1
has caused the Debian Bug report #1030722,
regarding python3-pymatgen: WavecarTest.test_get_parchg fails on most arches
to be marked as done.
This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.
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--
1030722: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1030722
Debian Bug Tracking System
Contact [email protected] with problems
--- Begin Message ---
Package: python3-pymatgen
Version: 2022.11.7+dfsg1-2
Severity: normal
WavecarTest.test_get_parchg (io/vasp/tests/test_outputs.py) fails on
many arches. Oddly, it passes on armel and armhf (and, less
surpirisingly, amd64).
The ubiquity of the error suggests it's a specific code problem that
can be fixed. So report upstream if it still occurs with the latest
upstream version (which we don't have just yet).
The error is:
_________________________ WavecarTest.test_get_parchg __________________________
self = <vasp.tests.test_outputs.WavecarTest testMethod=test_get_parchg>
def test_get_parchg(self):
poscar = Poscar.from_file(self.TEST_FILES_DIR / "POSCAR")
w = self.w
c = w.get_parchg(poscar, 0, 0, spin=0, phase=False)
self.assertTrue("total" in c.data)
self.assertTrue("diff" not in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng * 2))
self.assertTrue(np.all(c.data["total"] > 0.0))
c = w.get_parchg(poscar, 0, 0, spin=0, phase=True)
self.assertTrue("total" in c.data)
self.assertTrue("diff" not in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng * 2))
self.assertFalse(np.all(c.data["total"] > 0.0))
w = Wavecar(self.TEST_FILES_DIR / "WAVECAR.N2.spin")
c = w.get_parchg(poscar, 0, 0, phase=False, scale=1)
self.assertTrue("total" in c.data)
self.assertTrue("diff" in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng))
self.assertTrue(np.all(c.data["total"] > 0.0))
self.assertFalse(np.all(c.data["diff"] > 0.0))
c = w.get_parchg(poscar, 0, 0, spin=0, phase=False)
self.assertTrue("total" in c.data)
self.assertTrue("diff" not in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng * 2))
self.assertTrue(np.all(c.data["total"] > 0.0))
c = w.get_parchg(poscar, 0, 0, spin=0, phase=True)
self.assertTrue("total" in c.data)
self.assertTrue("diff" not in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng * 2))
self.assertFalse(np.all(c.data["total"] > 0.0))
w = self.w_ncl
w.coeffs.append([np.ones((2, 100))])
c = w.get_parchg(poscar, -1, 0, phase=False, spinor=None)
self.assertTrue("total" in c.data)
self.assertTrue("diff" not in c.data)
self.assertEqual(np.prod(c.data["total"].shape), np.prod(w.ng * 2))
> self.assertFalse(np.all(c.data["total"] > 0.0))
E AssertionError: True is not false
/<<PKGBUILDDIR>>/.pybuild/test_python3.11/pymatgen/io/vasp/tests/test_outputs.py:2107:
AssertionError
--- End Message ---
--- Begin Message ---
Source: pymatgen
Source-Version: 2026.3.23+dfsg1-1
Done: Drew Parsons <[email protected]>
We believe that the bug you reported is fixed in the latest version of
pymatgen, which is due to be installed in the Debian FTP archive.
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to [email protected],
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Drew Parsons <[email protected]> (supplier of updated pymatgen package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing [email protected])
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA512
Format: 1.8
Date: Tue, 26 May 2026 14:42:16 +0200
Source: pymatgen
Architecture: source
Version: 2026.3.23+dfsg1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <[email protected]>
Changed-By: Drew Parsons <[email protected]>
Closes: 1030722 1118027
Changes:
pymatgen (2026.3.23+dfsg1-1) unstable; urgency=medium
.
* New upstream release
- massive refactoring, moving many components into separate
pymatgen-core package and therefore removing test files.
Removes io/vasp (test_outputs.py). Closes: #1030722.
Removes io/test_packmol.py. Closes: #1118027.
Deprecates debian patches:
do-not-access-internet-during-build.patch
skip-performance-tests.patch
skip_nonfree_testfile.patch
tests_init.patch
test_files_writing.patch
test_lammps_regex_path.patch
tests_pass_or_skip.patch
- set python3-pymatgen to Architecture: all
Binary (cython) extensions have been moved to pymatgen-core
- Build-Depends: python3-pymatgen-core
- update versioned Build-Depends: python3-netcdf4 (>= 1.7.2~)
- moves tests/files to test-files
(update Files-Excluded: in debian/copyright)
* debian patch move_pymatgen-core_9ac43d4.patch applies upstream
commit 9ac43d4 removing files which have been moved to pymatgen-core
* pymatgen-test-files moved test files to test-files subdir
Test Depends: pymatgen-test-files (>= 2026.3.23~)
* debian patch manage_tests.patch helps tests to pass smoothly
- analysis/test_phase_diagram.py: run matplotlib test with Agg
backend to not display the plot window itself
* drop all test skips. Clean sweep for new refactored version.
- skip test_pmg_view in test_pmg.py (generates an XIO error when
shutting down (after successfully running the test)
* update debian/watch to v5 GitHub template
- use Dversion-Mangle: auto
- add explicit Uversion-Mangle to catch older alpha (a)
and beta (b) releases
* Standards-Version: 4.7.4
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Files:
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