[Debichem-devel] Bug#1030722: python3-pymatgen: WavecarTest.test_get_parchg fails on most arches

[Drew Parsons]

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