diff --git a/mosdef_dihedral_fit/tests/test_math_operation.py b/mosdef_dihedral_fit/tests/test_math_operation.py index 4209e98..2911657 100644 --- a/mosdef_dihedral_fit/tests/test_math_operation.py +++ b/mosdef_dihedral_fit/tests/test_math_operation.py @@ -461,14 +461,20 @@ def test_dihedral_angle_error_3(self): def test_check_previous_qm_values_match(self): # Without error all_value_list = [[1], [2], [3]] - check_return = mdf_math.check_previous_qm_values_match( all_value_list, [3], "value_names", "qm_engine", "log_file" ) # With error + msg = ( + f"ERROR: The qm_engine log file 'log_file' does not have the same " + f"value_name = [4], " + f"as other previous entries = [3]. " + f"The molecule or property may not be the same in the multiple qm_engine log files, " + f"but this may be be desired by the user to obtain a more general dihedral fit." + ) with pytest.raises( ValueError, ): check_return = mdf_math.check_previous_qm_values_match( - all_value_list, [4], "value_names", "qm_engine", "log_file" + all_value_list, [4], "value_name", "qm_engine", "log_file" )