def test_xsf_back_forth(self):
c1 = self.cell
cells = structure.xsf(xsf_structure(c1)).unitCells()
assert len(cells) == 1
c2 = cells[0]
assert c1.size() == c2.size()
testing.assert_allclose(c1.vectors/angstrom, c2.vectors/angstrom, atol = 1e-6)
testing.assert_allclose(c1.coordinates, c2.coordinates)
testing.assert_equal(c1.values, c2.values)
def test_xsf_back_forth_multi(self):
c1 = []
for i in range(10):
c = self.cell.copy()
c.coordinates += (numpy.random.rand(*c.coordinates.shape)-.5)/10
c1.append(c)
c2 = structure.xsf(xsf_structure(*c1)).unitCells()
for i,j in zip(c1,c2):
assert i.size() == j.size()
testing.assert_allclose(i.vectors/angstrom, j.vectors/angstrom, atol = 1e-6)
testing.assert_allclose(i.coordinates, j.coordinates)
testing.assert_equal(i.values, j.values)