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)