def test_int(self):
""" Test that affe(int, ...) also works """
atomic_number = randint(1, 103)
nG = np.random.random(size=(16, 32))
from_int = affe(atomic_number, nG)
from_atom = affe(Atom(atomic_number, [0, 0, 0]), nG)
self.assertTrue(np.allclose(from_int, from_atom))
def test_str(self):
""" Test that affe(str, ...) also works """
# Try with Chlorine (Z = 17)
atomic_number = 17
nG = np.random.random(size=(16, 32))
from_int = affe(atomic_number, nG)
from_str = affe("Cl", nG)
self.assertTrue(np.allclose(from_int, from_str))
def test_side_effects(self):
nG = np.random.random(size=(16, 32))
nG.setflags(write=False) # if nG is written to, Exception is raised
affe(Atom("He", coords=[0, 0, 0]), nG)
def test_out_shape(self):
nG = np.random.random(size=(16, 32))
eff = affe(Atom("He", coords=[0, 0, 0]), nG)
self.assertSequenceEqual(eff.shape, nG.shape)
def test_out_shape():
nG = np.random.random(size=(16, 32))
eff = affe(Atom("He", coords=[0, 0, 0]), nG)
assert eff.shape == nG.shape
