Exemplos de conformer_has_calculation_errors em Python

Exemplo n.º 1

 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))

Exemplo n.º 2

 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))

Exemplo n.º 3

 def test_stage2_no_error(self):
   conformer = get_stage2_conformer()
   self.assertFalse(smu_utils_lib.conformer_has_calculation_errors(conformer))

Exemplo n.º 4

 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))

Exemplo n.º 5

 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))