zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
Other
45 stars 15 forks source link

Adewyer working #44

Closed adewyer closed 3 years ago

adewyer commented 3 years ago

Updates to mess.py and uncertaintyAnalysis.py

I made some of the changes we discussed yesterday. I still need to finish the formatting of the normalization file. Otherwise, the mess files seem to be printing out correctly and I simplified the code quite a bit.

There were other changes as well from previous commits, but the rest of the code should only have small changes. I was just hoping you would review the mess.py and uncertaintyAnalysis.py changes.