def test_num_loops_less_than_3():
amat = bonding.build_adjmat(*eg.ch4)
with pytest.raises(ValueError, match=r'Loops must have 3 .*'):
bonding.num_loops(amat, 2)
def test_num_loops_3():
amat = bonding.build_adjmat(*eg.p4)
assert bonding.num_loops(amat, 3) == 4
def test_num_loops_4():
amat = bonding.build_adjmat(*eg.c4h4)
assert bonding.num_loops(amat, 4) == 1
def test_path_len():
amat = bonding.build_adjmat(*eg.ch4)
soln = np.ones(5, dtype=int) - np.eye(5, dtype=int)
soln[0, :] = 0
soln[:, 0] = 0
assert np.all(bonding.path_len(amat, 2) == soln)
def test_num_neighbours():
amat = bonding.build_adjmat(*eg.ch4)
soln = np.array([0, 3, 3, 3, 3])
assert np.all(bonding.num_neighbours(amat, 2) == soln)
def test_build_adjmat_lothresh():
amat = bonding.build_adjmat(*eg.h2, lothresh=0.8)
assert np.all(amat == 0)
def test_build_adjmat_lothresh():
amat = bonding.build_adjmat(*eg.h2, lothresh=0.8)
assert np.all(amat == 0)
def test_num_loops_more_than_3():
amat = bonding.build_adjmat(*eg.ch4)
with pytest.raises(ValueError, match=r'Loops of more than 4 .*'):
bonding.num_loops(amat, 5)
def test_build_adjmat_default():
amat = bonding.build_adjmat(*eg.h2)
assert np.all(amat == np.array([[0, 1], [1, 0]]))
def test_num_loops_4():
amat = bonding.build_adjmat(*eg.c4h4)
assert bonding.num_loops(amat, 4) == 1
def test_num_loops_less_than_3():
amat = bonding.build_adjmat(*eg.ch4)
with pytest.raises(ValueError, match=r'Loops must have 3 .*'):
bonding.num_loops(amat, 2)
def test_num_loops_3():
amat = bonding.build_adjmat(*eg.p4)
assert bonding.num_loops(amat, 3) == 4
def test_num_neighbours():
amat = bonding.build_adjmat(*eg.ch4)
soln = np.array([0, 3, 3, 3, 3])
assert np.all(bonding.num_neighbours(amat, 2) == soln)
def test_path_len():
amat = bonding.build_adjmat(*eg.ch4)
soln = np.ones(5, dtype=int) - np.eye(5, dtype=int)
soln[0,:] = 0
soln[:,0] = 0
assert np.all(bonding.path_len(amat, 2) == soln)
def test_num_loops_more_than_3():
amat = bonding.build_adjmat(*eg.ch4)
with pytest.raises(ValueError, match=r'Loops of more than 4 .*'):
bonding.num_loops(amat, 5)
def test_build_adjmat_error():
amat = bonding.build_adjmat(*eg.h2, error=0.)
assert np.all(amat == 0)
def test_build_adjmat_default():
amat = bonding.build_adjmat(*eg.h2)
assert np.all(amat == np.array([[0, 1], [1, 0]]))
def test_build_adjmat_error():
amat = bonding.build_adjmat(*eg.h2, error=0.)
assert np.all(amat == 0)