Raise error when a generic keyword is not recognized by a package about qmflows

[felipeZ]

That is already done in the definition of __getattr__ in class Results:

    def __getattr__(self, prop):
        """Returns a section of the results.

        Example:

        ..
            dipole = result.dipole
        """
        if prop in self.prop_dict:
            return self.get_property(prop)
        else:
            raise KeyError("Generic property '" + str(prop) + "' not defined")

[ridderl]

No I mean generic keywords in the settings, it means we should raise a RuntimeError in handle_special_keywords it the key is not found. I now see it is already done in ADF, but not in DFTB. I will do it. Not sure about the other packages.

[felipeZ]

Ok, I will do it for gamess, Orca and Cp2k

[felipeZ]

Can We make a list of all the special keywords that should be implemented in all packages?

Keywords:

• basis

[ridderl]

Actually a warning might be better. Sometimes I want to quickly test a workflow by replacing a package by DFTB, and for sure DFTB doesn't have some of the keywords (e.g. basis)

I think we should introduce a logger, so we can use different warning levels. Then the script can be run at different tolerance levels as well.

[felipeZ]

What about an UserWarning?

[felipeZ]

like:

from warnings import warn
msg = "Beware!"
warn(UserWarning(msg))

[ridderl]

OK, let's use that ....