but in reac_General (scan --> self.scan)

zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules

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but in reac_General (scan --> self.scan) #26

Closed juditzador closed 4 years ago

juditzador commented 4 years ago

There was a bug in the reac_General, and also, there was a bug in pes.py, to pull the molpro energies. I also added more logging info to pes.log, so we can see which molpro calculation is missing and what the energies are in Hartree for the ones that are done.

adewyer commented 4 years ago

Okay, it makes sense that I didn't find those yet, as I don't have mopro turned on for my calculations