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Chage generation leaving behind .model.pt files #30

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Tracked by #38
IAlibay opened this issue Feb 8, 2024 · 1 comment
Open
Tracked by #38

Chage generation leaving behind .model.pt files #30

IAlibay opened this issue Feb 8, 2024 · 1 comment

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@IAlibay
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IAlibay commented Feb 8, 2024

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

@mikemhenry mikemhenry mentioned this issue Apr 25, 2024
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