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)