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
Extending daylight SMARTS syntax
Supporting other common grammars, such as SMIRKS syntax
Full forcefield debug playground, potentially even using some soft of GUI for ease of editing/updating forcefield parametesr
Moving forcefield xmls out of Foyer (currently there for backwards compatibility).
Potentially full removal of OpenMM and Parmed workflow (more discussion needed).
Look into more clearly defined way to handle overrides in
SMARTS generation/prediction
Forcefield findability so forcefields can be posted/accessed for what was used in a work (openKim??).
Possible things that could live in Foyer or elsewhere in MoSDeF
Charge rebalancing using Gaussian: method such as compound.charge_balance()
Scaling in terms of system size (100K atoms, large SMARTS structures) could be sped up
atomtype by atomname as a cheating solution to directly grab types by their name in a forcefield
Pull forcefield parameters directly from pdf tables. Could live in forcefield_utilities as well.
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
Forcefield findability so forcefields can be posted/accessed for what was used in a work (openKim??).
Possible things that could live in Foyer or elsewhere in MoSDeF
compound.charge_balance()