Python PeriodicSite.to_unit_cell Exemples

Exemple #1

    def test_to_unit_cell(self):
        site = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), self.lattice)
        site.to_unit_cell(in_place=True)
        val = [0.25, 0.35, 0.46]
        self.assertArrayAlmostEqual(site.frac_coords, val)

        lattice_pbc = Lattice(self.lattice.matrix, pbc=(True, True, False))
        site = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), lattice_pbc)
        site.to_unit_cell(in_place=True)
        val = [0.25, 0.35, 4.46]
        self.assertArrayAlmostEqual(site.frac_coords, val)

Exemple #2

 def test_to_unit_cell(self):
     site = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), self.lattice)
     site.to_unit_cell(in_place=True)
     val = [0.25, 0.35, 0.46]
     self.assertArrayAlmostEqual(site.frac_coords, val)

Exemple #3

Fichier : test_sites.py Projet : adengz/pymatgen

 def test_to_unit_cell(self):
     site = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), self.lattice)
     site.to_unit_cell(in_place=True)
     val = [0.25, 0.35, 0.46]
     self.assertArrayAlmostEqual(site.frac_coords, val)