AttributeError: 'StationaryPoint' object has no attribute 'maxbond'

[alongd]

Executing a code such as:

rxn_finder = ReactionFinder(well, params.par, qc)
rxn_finder.find_reactions()

resulted in the following error:

File ".../KinBot/kinbot/reaction_finder.py", line 2284, in <genexpr>
    if all(self.species.maxbond[instance[ii]][instance[ii + 1]] > 1 for ii in range(len(instance) - 2)):
AttributeError: 'StationaryPoint' object has no attribute 'maxbond'

Is it possible that a call such as self.species.calc_maxbond() is missing prior to L2284 of reaction_finder.py?

[juditzador]

Hi Alon, In our workflow it doesn't happen that the maxbond attribute is not present, because we always call the self.charaterize() much earlier, but sure, if you are using the module on its own, it can happen. I added a few lines where you suggested:

        try:
            self.species.maxbond
        except AttributeError:
            self.species.calc_maxbond()

I think this will solve the problem you are having, let me know if it doesn't. Also note that I am heavily working on the master branch at the moment, we'll soon have a new version.

[alongd]

Thanks for the quick response! Is it possible that the recent addition if self.species.maxbond on L2287 is not necessary?

[juditzador]

Oh, sure, sorry. It was a bug that I left that in. I pushed the file w/o that line.