Move `create_interchange` and `_assign_partial_charges` to their own utilities

OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy

https://openfe-gromacs.readthedocs.io/en/latest/

MIT License

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Move `create_interchange` and `_assign_partial_charges` to their own utilities #30

Closed IAlibay closed 1 month ago

IAlibay commented 1 month ago

Neither of these have a strong dependence on self and are probably better placed in some utility space. It will also make testing a lot easier.

At the very least we should make these staticmethods.

IAlibay commented 1 month ago

I would also suggest not making a blanket components dictionary, but rather pass through the individual outputs of system_validation.get_components. This makes for a better typed experience and developers have a better idea of what's being passed through.