def test_new_mass(self, n2_data):
vib_data = VibrationsData(n2_data['atoms'], n2_data['hessian'])
original_masses = vib_data.get_atoms().get_masses()
new_masses = original_masses * 3
new_vib_data = vib_data.with_new_masses(new_masses)
assert_array_almost_equal(new_vib_data.get_atoms().get_masses(),
new_masses)
assert_array_almost_equal(vib_data.get_energies() / np.sqrt(3),
new_vib_data.get_energies())
def test_jmol_roundtrip(self, testdir, n2_data):
ir_intensities = np.random.random(6)
vib_data = VibrationsData(n2_data['atoms'], n2_data['hessian'])
vib_data.write_jmol(self.jmol_file, ir_intensities=ir_intensities)
images = ase.io.read(self.jmol_file, index=':')
for i, image in enumerate(images):
assert_array_almost_equal(image.positions,
vib_data.get_atoms().positions)
assert (image.info['IR_intensity'] == pytest.approx(
ir_intensities[i]))
assert_array_almost_equal(image.arrays['mode'],
vib_data.get_modes()[i])
