class TestGrid(object):
def setUp(self):
alat = 1.42
sq3h = 3.**.5 * 0.5
self.sc = SuperCell(np.array([[1.5, sq3h, 0.],
[1.5, -sq3h, 0.],
[0., 0., 10.]], np.float64) * alat, nsc=[3, 3, 1])
self.g = Grid([10, 10, 100], sc=self.sc)
def tearDown(self):
del self.sc
del self.g
def test_append(self):
g = self.g.append(self.g, 0)
assert_true(np.allclose(g.grid.shape, [20, 10, 100]))
g = self.g.append(self.g, 1)
assert_true(np.allclose(g.grid.shape, [10, 20, 100]))
g = self.g.append(self.g, 2)
assert_true(np.allclose(g.grid.shape, [10, 10, 200]))
def test_size(self):
assert_true(np.allclose(self.g.grid.shape, [10, 10, 100]))
def test_item(self):
assert_true(np.allclose(self.g[1:2, 1:2, 2:3], self.g.grid[1:2, 1:2, 2:3]))
def test_dcell(self):
assert_true(np.all(self.g.dcell*self.g.cell >= 0))
def test_dvol(self):
assert_true(self.g.dvol > 0)
def test_shape(self):
assert_true(np.all(self.g.shape == self.g.grid.shape))
def test_dtype(self):
assert_true(self.g.dtype == self.g.grid.dtype)
def test_copy(self):
assert_true(self.g.copy() == self.g)
def test_swapaxes(self):
g = self.g.swapaxes(0, 1)
assert_true(np.allclose(self.g.cell[0,:], g.cell[1,:]))
assert_true(np.allclose(self.g.cell[1,:], g.cell[0,:]))
def test_interp(self):
shape = np.array(self.g.shape, np.int32)
g = self.g.interp(shape * 2)
g1 = g.interp(shape)
assert_true(np.allclose(self.g.grid, g1.grid))
def test_index1(self):
mid = np.array(self.g.shape, np.int32) // 2
idx = self.g.index(self.sc.center())
print(mid, idx)
assert_true(np.all(mid == idx))
def test_sum(self):
for i in range(3):
assert_true(self.g.sum(i).shape[i] == 1)
def test_mean(self):
for i in range(3):
assert_true(self.g.mean(i).shape[i] == 1)
def test_cross_section(self):
for i in range(3):
assert_true(self.g.cross_section(1, i).shape[i] == 1)
def test_remove_part(self):
for i in range(3):
assert_true(self.g.remove_part(1, i, above=True).shape[i] == 1)
def test_sub_part(self):
for i in range(3):
assert_true(self.g.sub_part(1, i, above=False).shape[i] == 1)
def test_sub(self):
for i in range(3):
assert_true(self.g.sub(1, i).shape[i] == 1)
for i in range(3):
assert_true(self.g.sub([1,2], i).shape[i] == 2)
def test_remove(self):
for i in range(3):
assert_true(self.g.remove(1, i).shape[i] == self.g.shape[i]-1)
for i in range(3):
assert_true(self.g.remove([1,2], i).shape[i] == self.g.shape[i]-2)
def test_argumentparser(self):
self.g.ArgumentParser()
class TestGrid(object):
def setUp(self):
alat = 1.42
sq3h = 3.**.5 * 0.5
self.sc = SuperCell(np.array(
[[1.5, sq3h, 0.], [1.5, -sq3h, 0.], [0., 0., 10.]], np.float64) *
alat,
nsc=[3, 3, 1])
self.g = Grid([10, 10, 100], sc=self.sc)
def tearDown(self):
del self.sc
del self.g
def test_append(self):
g = self.g.append(self.g, 0)
assert_true(np.allclose(g.grid.shape, [20, 10, 100]))
g = self.g.append(self.g, 1)
assert_true(np.allclose(g.grid.shape, [10, 20, 100]))
g = self.g.append(self.g, 2)
assert_true(np.allclose(g.grid.shape, [10, 10, 200]))
def test_size(self):
assert_true(np.allclose(self.g.grid.shape, [10, 10, 100]))
def test_item(self):
assert_true(
np.allclose(self.g[1:2, 1:2, 2:3], self.g.grid[1:2, 1:2, 2:3]))
def test_dcell(self):
assert_true(np.all(self.g.dcell * self.g.cell >= 0))
def test_dvol(self):
assert_true(self.g.dvol > 0)
def test_shape(self):
assert_true(np.all(self.g.shape == self.g.grid.shape))
def test_dtype(self):
assert_true(self.g.dtype == self.g.grid.dtype)
def test_copy(self):
assert_true(self.g.copy() == self.g)
def test_swapaxes(self):
g = self.g.swapaxes(0, 1)
assert_true(np.allclose(self.g.cell[0, :], g.cell[1, :]))
assert_true(np.allclose(self.g.cell[1, :], g.cell[0, :]))
def test_interp(self):
shape = np.array(self.g.shape, np.int32)
g = self.g.interp(shape * 2)
g1 = g.interp(shape)
assert_true(np.allclose(self.g.grid, g1.grid))
def test_index1(self):
mid = np.array(self.g.shape, np.int32) // 2
idx = self.g.index(self.sc.center())
print(mid, idx)
assert_true(np.all(mid == idx))
def test_sum(self):
for i in range(3):
assert_true(self.g.sum(i).shape[i] == 1)
def test_mean(self):
for i in range(3):
assert_true(self.g.mean(i).shape[i] == 1)
def test_cross_section(self):
for i in range(3):
assert_true(self.g.cross_section(1, i).shape[i] == 1)
def test_remove_part(self):
for i in range(3):
assert_true(self.g.remove_part(1, i, above=True).shape[i] == 1)
def test_sub_part(self):
for i in range(3):
assert_true(self.g.sub_part(1, i, above=False).shape[i] == 1)
def test_sub(self):
for i in range(3):
assert_true(self.g.sub(1, i).shape[i] == 1)
for i in range(3):
assert_true(self.g.sub([1, 2], i).shape[i] == 2)
def test_remove(self):
for i in range(3):
assert_true(self.g.remove(1, i).shape[i] == self.g.shape[i] - 1)
for i in range(3):
assert_true(
self.g.remove([1, 2], i).shape[i] == self.g.shape[i] - 2)
def test_argumentparser(self):
self.g.ArgumentParser()
class TestGrid(object):
def setUp(self):
alat = 1.42
sq3h = 3.**.5 * 0.5
self.sc = SuperCell(np.array(
[[1.5, sq3h, 0.], [1.5, -sq3h, 0.], [0., 0., 10.]], np.float64) *
alat,
nsc=[3, 3, 1])
self.g = Grid([10, 10, 100], sc=self.sc)
self.g[:, :, :] = 2.
g = Grid(sc=self.sc)
def tearDown(self):
del self.sc
del self.g
def test_append(self):
g = self.g.append(self.g, 0)
assert_true(np.allclose(g.grid.shape, [20, 10, 100]))
g = self.g.append(self.g, 1)
assert_true(np.allclose(g.grid.shape, [10, 20, 100]))
g = self.g.append(self.g, 2)
assert_true(np.allclose(g.grid.shape, [10, 10, 200]))
def test_set(self):
v = self.g[0, 0, 0]
self.g[0, 0, 0] = 3
assert_true(self.g.grid[0, 0, 0] == 3)
assert_true(self.g[0, 0, 0] == 3)
self.g[0, 0, 0] = v
assert_true(self.g[0, 0, 0] == v)
def test_size(self):
assert_true(np.allclose(self.g.grid.shape, [10, 10, 100]))
def test_item(self):
assert_true(
np.allclose(self.g[1:2, 1:2, 2:3], self.g.grid[1:2, 1:2, 2:3]))
def test_dcell(self):
assert_true(np.all(self.g.dcell * self.g.cell >= 0))
def test_dvol(self):
assert_true(self.g.dvol > 0)
def test_shape(self):
assert_true(np.all(self.g.shape == self.g.grid.shape))
def test_dtype(self):
assert_true(self.g.dtype == self.g.grid.dtype)
def test_copy(self):
assert_true(self.g.copy() == self.g)
assert_false(self.g.copy() != self.g)
def test_add(self):
g = self.g + self.g
assert_true(np.allclose(g.grid, (self.g * 2).grid))
g = self.g.copy()
g *= 2
assert_true(np.allclose(g.grid, (self.g * 2).grid))
g = self.g.copy()
g /= 2
assert_true(np.allclose(g.grid, (self.g / 2).grid))
def test_swapaxes(self):
g = self.g.swapaxes(0, 1)
assert_true(np.allclose(self.g.cell[0, :], g.cell[1, :]))
assert_true(np.allclose(self.g.cell[1, :], g.cell[0, :]))
def test_interp(self):
shape = np.array(self.g.shape, np.int32)
g = self.g.interp(shape * 2)
g1 = g.interp(shape)
# Sadly the interpolation does not work as it really
# should...
# One cannot interp down/up and retrieve the same
# grid... Perhaps this is ok, but not good... :(
assert_true(np.allclose(self.g.grid, g1.grid))
def test_index1(self):
mid = np.array(self.g.shape, np.int32) // 2
idx = self.g.index(self.sc.center())
assert_true(np.all(mid == idx))
def test_sum(self):
for i in range(3):
assert_true(self.g.sum(i).shape[i] == 1)
def test_mean(self):
for i in range(3):
assert_true(self.g.mean(i).shape[i] == 1)
def test_cross_section(self):
for i in range(3):
assert_true(self.g.cross_section(1, i).shape[i] == 1)
def test_remove_part(self):
for i in range(3):
assert_true(self.g.remove_part(1, i, above=True).shape[i] == 1)
def test_sub_part(self):
for i in range(3):
assert_true(self.g.sub_part(1, i, above=False).shape[i] == 1)
assert_true(
self.g.sub_part(1, i, above=True).shape[i] == self.g.shape[i] -
1)
def test_sub(self):
for i in range(3):
assert_true(self.g.sub(1, i).shape[i] == 1)
for i in range(3):
assert_true(self.g.sub([1, 2], i).shape[i] == 2)
def test_remove(self):
for i in range(3):
assert_true(self.g.remove(1, i).shape[i] == self.g.shape[i] - 1)
for i in range(3):
assert_true(
self.g.remove([1, 2], i).shape[i] == self.g.shape[i] - 2)
def test_argumentparser(self):
self.g.ArgumentParser()