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[WIP] update for OFE 1.0rc0 #33

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[WIP] update for OFE 1.0rc0 #33

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IAlibay
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@IAlibay IAlibay commented Mar 6, 2024 •
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Fixes #31
Depends on #24

TODO:

  • Fix IntegratorSettings - needed for 1.0 compatibility
    • Make a new integrator settings class for NEQ integrator
  • Fix partial charge generation - not needed for 1.0 compatibility
    • Use OpenFF partial charge generator method to allow for partial charge generation choices
  • Fix solvation settings - needed for 1.0 compatibility
    • should be just an import replacement
  • Deal with mapping changes - needed for 1.0 compatibility
    • SIngle mapping validation
    • Make sure everything is now a list rather than a dictionary
    • Remove dependency on "ligand" dictionary entry in mapping
  • Making protocols inputs to units - not needed for 1.0 compatibility
    • Replaces settings as an input - allows for better settings migration

@IAlibay IAlibay mentioned this pull request Mar 6, 2024
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@ijpulidos
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Closing. Superseded by #38

@ijpulidos ijpulidos closed this Apr 16, 2024
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Changes to support openfe 1.0, gufe 1.0
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@IAlibay @ijpulidos