def test_stage2_stage1_conflict_energy(self): self.stage2_conformer.properties.initial_geometry_energy.value = -1.23 got_conf, got_conflict = smu_utils_lib.merge_conformer( self.stage2_conformer, self.stage1_conformer) self.assertEqual(got_conflict, [ 618451001, 1, 1, 1, 1, -406.51179, 0.052254, -406.522079, 2.5e-05, True, True, 1, 1, 1, 1, -1.23, 0.052254, -406.522079, 2.5e-05, True, True ]) # Just check a random field that is in stage2 but not stage1 self.assertNotEmpty(got_conf.properties.normal_modes) # This stage2 values should be returned self.assertEqual(got_conf.properties.initial_geometry_energy.value, -1.23)
def test_two_stage1(self): with self.assertRaises(ValueError): smu_utils_lib.merge_conformer(self.stage1_conformer, self.stage1_conformer)
def test_error_frequencies_101(self): self.stage1_conformer.properties.errors.error_frequencies = 101 unused_got_conf, got_conflict = smu_utils_lib.merge_conformer( self.stage1_conformer, self.stage2_conformer) self.assertIsNotNone(got_conflict)