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openmm rbfe - use gufe.Context better #292

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richardjgowers opened this issue Apr 4, 2023 · 1 comment · May be fixed by #679
Open

openmm rbfe - use gufe.Context better #292

richardjgowers opened this issue Apr 4, 2023 · 1 comment · May be fixed by #679
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openmm_rbfe
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0.8.0

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@richardjgowers
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spotted on #291

currently there's file cleanup happening inside the protocol, this should probably instead be properly using scratch space
@IAlibay
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IAlibay commented Apr 4, 2023

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).

@IAlibay IAlibay added this to the 0.8.0 milestone Apr 5, 2023
@richardjgowers richardjgowers self-assigned this Apr 14, 2023
This was referenced Jan 19, 2024
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[wip] Storage manager update OpenFreeEnergy/openfe
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