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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Add type hint support for AutoTST #74

Closed skrsna closed 4 years ago

skrsna commented 4 years ago

We should add type hinting support for AutoTST methods. It makes it easier to refactor and debug the code. RMG has some partial support in some modules for type hinting so we can start off from there. An example method from RMG. 

def get_thermo_data(self, molecule: Union[Molecule, str]) -> ThermoData:
        """
        Return thermodynamic parameters corresponding to a given
        :class:`Molecule` object `molecule` or a SMILES string.
        Returns: ThermoData
        """
skrsna commented 4 years ago

I opened a PR #84 to address this so I think this can be closed.