Kate Huddleston

Modify Antechamber source code to allow for keywords -ek maxcyc=0

4

I would like to run the equivalent of the command line code below in openff. ``` antechamber -i l.pdb -fi pdb -o l.mol2 -fo mol2 -c bcc -ek “maxcyc=0” ```...

Create iSIM package for pip installation

1

A setup.py script was created for easy "pip install -e ." command. In order to do this some modifications needed to be made. I am reorganizing all isim_*.py code into...

Support compatibility with newer version of Numpy

3

In my usage, I am seeing that it appears catboost requires numpy version < 2.X.X. Can we make it happen so that this is not a breaking change?