martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Add CLI option for mae charges

martimunicoy opened this issue · comments

Description

Currently, the only way to employ mae charges in peleffy is by using the API. Since this is a feature that probably many people will use, we should add a CLI option especially for this functionality.

Support

Something like --import_charges PATH_TO_FILE.

Closing this issue since there is already an argument called charges_from_file for this function.