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choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.
MIT License
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Chage generation leaving behind `.model.pt` files #30

Open IAlibay opened 9 months ago

IAlibay commented 9 months ago

I am generate charges using espaloma via the OpenFF toolkitwrapper interface in the following manner: https://github.com/IAlibay/partial_charge_experiments/blob/main/scripts/run-espaloma.py

Calling this seems to leave behind .model.pt files which are somewhat unexplained.

Should these be present? If so is there a way to define the filename so that they can be a bit more descriptive?

mikemhenry commented 6 months ago

I am thinking we can either use pooch or what I had setup for espaloma