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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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openmm rbfe - use gufe.Context better #292

Open richardjgowers opened 1 year ago

richardjgowers commented 1 year ago

spotted on #291

currently there's file cleanup happening inside the protocol, this should probably instead be properly using scratch space

IAlibay commented 1 year ago

There's a lot going on in gufe that is rather unclear (both context and dag chaining are examples of this). I would appreciate it this would be better documented (some kind of "this is how you do X" would be appreciated).