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)
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)