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peregrinescode / counterpoise-py

Counterpoise calculations using python
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What changes are there? #1

Open jarvist opened 2 weeks ago

jarvist commented 2 weeks ago

Hi Ross, What changes did you make? I had a look at the commits, but couldn't immediately see whether there were any bug fixes, or new features. Mainly you added a Python script to do a CoM transform?

It sounds like this stuff might be useful to merge back in / use as the basis of future work, but I am a little unsure of exactly what has been developed?

peregrinescode commented 2 weeks ago

Hi Jarvist, Yes I think that was it - a CoM transform and rotation. The project was to see how the transfer integral between two different molecules changed with distance and rotation. As for the actual counterpoise script, i don't think there were any bug fixes. Looks like the things I added were for my own understanding rather than new features.