def test_stage2_nstat1_is_3(self): # This is the other bizaare case. nstat1 of 3 is still considered success. conformer = get_stage2_conformer() conformer.properties.errors.error_nstat1 = 3 self.assertFalse(smu_utils_lib.conformer_has_calculation_errors(conformer))
def test_stage2_error_in_0_expected_field(self): conformer = get_stage2_conformer() # This field is 0 to indicate no error. Why the discrepancy? Who knows! conformer.properties.errors.error_nsvg09 = 1 self.assertTrue(smu_utils_lib.conformer_has_calculation_errors(conformer))
def test_stage2_no_error(self): conformer = get_stage2_conformer() self.assertFalse(smu_utils_lib.conformer_has_calculation_errors(conformer))
def test_stage2_error_in_1_expected_field(self): conformer = get_stage2_conformer() conformer.properties.errors.error_rotational_modes = 123 self.assertTrue(smu_utils_lib.conformer_has_calculation_errors(conformer))
def test_stage1_error(self): conformer = get_stage2_conformer() conformer.properties.errors.error_frequencies = 123 self.assertTrue(smu_utils_lib.conformer_has_calculation_errors(conformer))