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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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Zwier project #49

Closed adewyer closed 3 years ago

adewyer commented 3 years ago

Addition of halogens to constants.py. Along with any other changes for Halogens that come up during this project.

adewyer commented 3 years ago

Edits for the Zwier project, I will merge this into the main branch if it looks okay. I addressed the previous comments made. There was one addition to the conformer.py code that was made to deal with a error I was getting where the freq array for a conformer calculation was empty.