| MT: When is the grand refactor done? RG: Probably tomorrow RG: Will get CI stable on main repo, then migrate AFE Protocol into skunkworks RG: will keep same directory structure so existing PR can migrate easily to target skunkworks repo
RG: This is how SolvationSettings pattern works: MT: unclear how some chemistry things are defined MT: what about things like box sizes etc? MT: longer term beyond this project - how should combining OpenMMFFs products and Interchange products work? both: this is necessary for use cases that don’t use rosemary, for example lipids/RNA/benchmarking of rosemary etc RG: it’s not totally clear if add operations should work in openmm or interchange currency, both are fraught with peril MT: correct MT: ingestion of openmm to interchange is something that might become considered stable soon MT: probably best way forward with this is openmm objects into interchange, combine interchanges, then re-export into openmm RG: instead of dunder add, maybe interchange.add() function? MT: yep MT: Ok this seems like we’ll be able to handle the rosemary project (#3) later on with these assumptions
RG: let’s check how we’re progressing relative to the work plan MT: currently vacuum usage in place MT: will proceed with putting packmol usage into current PR RG: cool, this can start getting merged into the skunkworks repo soon then RG: let’s schedule to meet again in 2 weeks RG: for future sprints, will have to write some scripts that generate AFE calculations so we can start trying out this code and shaking loose any issues
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