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openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format
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Update for OpenFF Toolkit namespace migration #35

Closed mattwthompson closed 2 years ago

mattwthompson commented 2 years ago

I needed to update amberimpropertorsionhandler.py to import the parameter handler. I also mindlessly updated the other Python files. It might be better to vendor than upstream this, I'm not sure.

j-wags commented 2 years ago

Thanks for starting this, @mattwthompson. There are a few other API breaks since OFFTK 0.7.1 that prevent this code from running, so I've updated all of them. This code is already tangled enough without lots of try/except ImportError statements, so I'm abandoning reverse-compatibility here and moving to the new API.

mattwthompson commented 2 years ago

Thanks for finishing - new APIs are good APIs!