def test_jarvisCFID(self): # default (all descriptors) jcf = JarvisCFID() self.assertEqual(len(jcf.feature_labels()), 1557) fvec = jcf.featurize(self.cscl) self.assertEqual(len(fvec), 1557) self.assertAlmostEqual(fvec[-1], 0.0, places=3) self.assertAlmostEqual(fvec[1], 591.5814, places=3) self.assertAlmostEqual(fvec[0], 1346.755, places=3) # a combination of descriptors jcf = JarvisCFID(use_chem=False, use_chg=False, use_cell=False) self.assertEqual(len(jcf.feature_labels()), 737) fvec = jcf.featurize(self.diamond) self.assertAlmostEqual(fvec[-1], 24, places=3) self.assertAlmostEqual(fvec[0], 0, places=3)