def test_basis_electron_center_raises():
data = center_data["bs_sto3g_h"]["electron_shells"][0].copy()
# Check bad coefficient length
bad_coef = data.copy()
bad_coef["coefficients"] = [[5, 3]]
with pytest.raises(ValueError) as e:
basis.ElectronShell(**bad_coef)
assert "does not match the" in str(e.value)
# Check bad fused shell
bad_fused = data.copy()
bad_fused["angular_momentum"] = [0, 1]
with pytest.raises(ValueError) as e:
basis.ElectronShell(**bad_fused)
assert "fused shell" in str(e.value)
def test_basis_electron_center_raises():
data = basis_data["bs_sto3g_h"]["electron_shells"][0].copy()
data["coefficients"] = [[5, 3]]
with pytest.raises(ValueError):
basis.ElectronShell(**data)