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  •  Change topology-biopolymer-refactor to main
    •  Update GH settings to make main default
    •  Update PRs to topology-biopolyer-refactor to point to main
  •  Change master to 0-10-x
    •  Update PRs to master to point to 0-10-x
  •  Make RC tag on openff-toolkit
  •  Make RC tag on openff-interchange
    •  
      Github link macro
      linkhttps://github.com/openforcefield/openff-interchange/releases/tag/v0.2.0-alpha.6
  •  Make openff-toolkit package on rc channel WITHOUT interchange
    •  Update deps, but don’t add interchange
    •  Remove create_openmm_system line in conda-forge builds
    •  Make conda package
  •  make openff-interchange package on rc channel
    •  Update deps to pin to openff-toolkit 0.11.0rc1,
    •  Update channel_sources to include conda-forge/label/openff-toolkit-rc
  •  Make openff-toolkit package on rc channel WITH interchange
    •  Add interchange to openff-toolkit-base recipe
    •  Add openff-interchange to openff-toolkit deps, NOT openff-toolkit-base
    •  Update channel_sources to include conda-forge/label/openff-interchange-rc
    •  Re-enable create_openmm_system test
  •  Update alpha notebook to use conda package (and anywhere else)
  •  Make code changes
    •  Make missing interchange error not imply that interchange is “Optional”
    •  OE PDB → lots of stereochemistry warnings
    •  OE atom indices in written PDB are all 0
    •  OE bfactors are lost
    •  OE standard residues shouldn’t have CONECT records
    •  Insertion code handling
    •  Fix from_polymer_pdb docstring (metadata goes into atom.metadata)
    •  RDKit PDB writing misformats things somehow (run pre alpha notebook and try to visualize)
    •  ensure_unique_atom_names ported to Interchange https://github.com/openforcefield/openff-interchange/pull/510/files
    •  
      Github link macro
      linkhttps://github.com/openforcefield/openff-toolkit/pull/1376
    •  
      Github link macro
      linkhttps://github.com/openforcefield/openff-toolkit/pull/1325
  •  Check box on interchange regression testing
  •  Docs updates
    •  Mention that vsites are no longer at the end of topologies (in SB’s docs page)
  •  downpin ipywidgets
  •  Verify that examples are up to date
    •  Verify they all run
      •  Vsites w/ rdkit
      •  Showcase w/ rdkit
      •  Showcase on linux
    •  Fix binder env
      •  Conda install toolkit from stable before merging (not pip from main!)!
    •  Verify that at least one talks about new areas of APIs
    •  Update Toolkit Showcase
  •  Make Toolkit+Interchange releases and conda packages
    •  Interchange release
    •  Toolkit release
    •  Interchange conda package
    •  Toolkit conda package
    •  Run conda CI for both
    •  Toolkit checklist
      •  Zenodo version updated
      •  Readme updated
      •  “Current development” added to releasenotes
      •  Stable tag updated
      •  Stable docs built
      •  Conda CI updated
      •  single file installers working
      •  SFIs uploaded
      •  Announce release
  •  Downpin builds of existing packages
  •  Downstream packages ready
    •  Downpin buildsUpdate downstream packages
      •  OpenMMForceFields (needs maintainer attention)
      •  Evaluator (currently failing due to dask-jobqueue update)
      •  ForceBalance (waiting on maintainer)
      •  Fragmenter
        •  There’s one use of simtk.unit, which is only used to talk to the OFF toolkit
        •  CI needs dep update - previously only got OpenMM by installing openff-toolkit-base, which no longer has openmm as a hard dep
        •  openff-fragmenter-base conda package will also need to have openmm added as a dep
        •  Make chemi.py and test_chemi.py use openff-units instead of simtk unit
        •  Do Today make a new release(v 0.2.0?) with the above.
        •  make a new conda package for 0.2.0 (I don’t think deps need to change)
        •  
      •  QCSubmit
        •  CI isn’t pulling in OFF Toolkit for some reason?
        •  
      •  BespokeFit
      •  Recharge
    •  Code ready for new release
      •  OpenMMForceFields
        Github link macro
        linkhttps://github.com/openmm/openmmforcefields/pull/225
      •  Evaluator
      •  ForceBalance
        Github link macro
        linkhttps://github.com/leeping/forcebalance/pull/259
      •  BespokeFit
    •  Run CI after release to see if it breaks
      •  Fragmenter
      •  QCSubmit
      •  Recharge
  •  Update interchange release (on GitHub) to directly link to ForceField API docs
  •  Make new tag for Toolkit and interchange if needed
  •  Make new conda packages
    •  Don’t strict-pin the other package
  •  Announce RC period

0.11.1

  •  Debug vsite notebook energy difference.
  •  Toolkit Showcase
    •  minimization takes a long time - Unnecessary clashes?
    •  Debug netcdf trajectory issue with toolkit showcase on linux.

RC “release checklist”

Code Block
git checkout main
git pull
git tag 0.11.0rc2
git push origin --tags
cd ../openff-toolkit-feedstock
git pull --set-upstream git@github.com:conda-forge/openff-toolkit-feedstock.git
git push --set-upstream git@github.com:j-wags/openff-toolkit-feedstock.git
# Update recipe/meta.yaml - version, build, SHA, and sometimes deps
# SHA command: curl -sL https://github.com/openforcefield/openff-toolkit/archive/0.11.0rc2.tar.gz | openssl sha256 

git commit -a -m "0.11.0rc3"

git push git@github.com:j-wags/openff-toolkit-feedstock.git master

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