def test_xsf_back_forth(self): c1 = self.cell cells = structure.xsf(xsf_structure(c1)).cells() 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(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(coordinates=self.cell.coordinates + (numpy.random.rand(*self.cell.coordinates.shape) - .5) / 10) c1.append(c) c2 = structure.xsf(xsf_structure(*c1)).cells() 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)
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)
def setUp(self): with open(os.path.join(os.path.dirname(os.path.realpath(__file__)),"cases/structure.xsf.2.testcase"),'r') as f: self.parser = xsf(f.read())
def test_xsf_grid_back_forth(self): data = xsf_grid(self.grid, self.cell) g = structure.xsf(data).grids()[0] testing.assert_allclose(self.grid.values, g.values, atol=1e-7)
def setUp(self): with open( os.path.join(os.path.dirname(os.path.realpath(__file__)), "cases/structure.xsf.2.testcase"), 'r') as f: self.parser = xsf(f.read())
def test_xsf_grid_back_forth(self): data = xsf_grid(self.grid, self.cell) g = structure.xsf(data).grids()[0] testing.assert_allclose(self.grid.values, g.values, atol = 1e-7)