Foyer 2.0 Release Discussion

[CalCraven]

This a thread where users/developers can post overall goals/features they would like to be supported in a second stable version of Foyer.

As it is currently, Foyer has been somewhat moved as a backend atomtyping step in the GMSO Topology pipeline. However, there still may be more features that enable more complex atomtyping in the future

1. Extending daylight SMARTS syntax
2. Supporting other common grammars, such as SMIRKS syntax
3. Full forcefield debug playground, potentially even using some soft of GUI for ease of editing/updating forcefield parametesr
4. Moving forcefield xmls out of Foyer (currently there for backwards compatibility).
5. Potentially full removal of OpenMM and Parmed workflow (more discussion needed).
6. Look into more clearly defined way to handle overrides in
7. SMARTS generation/prediction
8. Forcefield findability so forcefields can be posted/accessed for what was used in a work (openKim??).

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Possible things that could live in Foyer or elsewhere in MoSDeF

1. Charge rebalancing using Gaussian: method such as compound.charge_balance()
2. Scaling in terms of system size (100K atoms, large SMARTS structures) could be sped up
3. atomtype by atomname as a cheating solution to directly grab types by their name in a forcefield
4. Pull forcefield parameters directly from pdf tables. Could live in forcefield_utilities as well.
5. Other forcefield storage conversion