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.model.pt
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?
The text was updated successfully, but these errors were encountered:
I am thinking we can either use pooch or what I had setup for espaloma
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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?
The text was updated successfully, but these errors were encountered: