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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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Collider #29

Closed juditzador closed 4 years ago

juditzador commented 4 years ago

I made an initial cut to improve how we handle colliders. I introduced a self.mass property to calculate the mass of a st_pt. The collider data for He, N2 and Ar are saved in the constants.py file, and the user has to provide a collider name, He is the default. The header puts things together as needed. The user MUST provide epsilon and sigma, otherwise the meaningless 0 default values are taken. Wiki is updated. mess_header.tpl was changed. Needs to be tested, but I don't have something that can be run quickly.

adewyer commented 4 years ago

I did not see any errors in the code. I made one comment about a comment line you added that said "NEW STOPS HERE", I wasn't sure what you meant by that.

juditzador commented 4 years ago

It was just a note, the new structure we propose should stop there within a kinbot for a well.

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On April 29, 2020 at 8:35:55 AM PDT, Amanda Dewyer notifications@github.com wrote:

I did not see any errors in the code. I made one comment about a comment line you added that said "NEW STOPS HERE", I wasn't sure what you meant by that.

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