def test_todict(self, n2_data):
vib_data = VibrationsData(n2_data['atoms'], n2_data['hessian'])
vib_data_dict = vib_data.todict()
assert vib_data_dict['indices'] is None
assert_array_almost_equal(vib_data_dict['atoms'].positions,
n2_data['atoms'].positions)
assert_array_almost_equal(vib_data_dict['hessian'], n2_data['hessian'])
def test_dict_indices(self, n2_data, indices, expected_mask):
vib_data = VibrationsData(n2_data['atoms'], n2_data['hessian'])
vib_data_dict = vib_data.todict()
vib_data_dict['indices'] = indices
# Reduce size of Hessian if necessary
if indices is not None:
n_active = len(indices)
vib_data_dict['hessian'] = (np.asarray(
vib_data_dict['hessian'])[:n_active, :, :n_active, :].tolist())
vib_data_fromdict = VibrationsData.fromdict(vib_data_dict)
assert_array_almost_equal(vib_data_fromdict.get_mask(), expected_mask)
def test_dict_roundtrip(self, n2_data):
vib_data = VibrationsData(n2_data['atoms'], n2_data['hessian'])
vib_data_dict = vib_data.todict()
vib_data_roundtrip = VibrationsData.fromdict(vib_data_dict)
for getter in ('get_atoms', ):
assert (getattr(vib_data,
getter)() == getattr(vib_data_roundtrip, getter)())
for array_getter in ('get_hessian', 'get_hessian_2d', 'get_mask',
'get_indices'):
assert_array_almost_equal(
getattr(vib_data, array_getter)(),
getattr(vib_data_roundtrip, array_getter)())
