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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol #3

Closed dotsdl closed 8 months ago

dotsdl commented 9 months ago

We want to separate out the creation of system, state, and integrator from the SimulationUnit in the NonEquilibriumCyclingProtocol in order to enable the swapping in of alternate ProtocolUnits for the SimulationUnit, for example for use with Folding@Home via alchemiscale-fah. This PR aims to accomplish this.

dotsdl commented 9 months ago

Pausing on this until #4 is in.

codecov-commenter commented 9 months ago

Codecov Report

All modified lines are covered by tests :white_check_mark:

:exclamation: No coverage uploaded for pull request base (main@cf0c2de). Click here to learn what that means.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #3 +/- ## ======================================= Coverage ? 92.12% ======================================= Files ? 7 Lines ? 419 Branches ? 0 ======================================= Hits ? 386 Misses ? 33 Partials ? 0 ```

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dotsdl commented 8 months ago

@ijpulidos any additional questions on this PR? I may want to start working on #2 soon, and we'd want to build on this one in building that out.

jchodera commented 8 months ago

I think we're ready to merge this!