For first RC release

• 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
• 
• 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
• 
• 
• 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
• OpenMMForceFIelds
• Evaluator
• ForceBalance
• Fragmenter
• QCSubmit
• BespokeFit
• Recharge
• Downstream packages ready
• Update 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
• JMitchell will Update for new units package and other API breaks
•  
• Recharge
• Lily will Update for API breaks
• Code ready for new release
• OpenMMForceFields
• Evaluator
• ForceBalance
• 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”

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

Jeff’s feedstock URL:

https://github.com/j-wags/openff-toolkit-feedstock

conda install -c conda-forge/label/openff-toolkit-rc -c conda-forge/label/openff-interchange-rc -c conda-forge openff-toolkit

We want the following behavior

• A way to install “everything” for vanilla users:

  • conda install openff-toolkit -c conda-forge brings in full versions of the toolkit and Interchange, along with OpenMM, RDKit, and AmberTools

• A way for users to jump through hoops to get the Python packages available without AmberTools or RDKit showing up in their environment

  • conda install openff-toolkit-base openeye-toolkits -c conda-forge -c openeye brings in the Python packages, OpenEye Toolkits, and OpenMM, but no AmberTools or RDKit

This can be enabled by

• openff-toolkit-base

  • Pulls in Python stuff only

• openff-toolkit

  • Pulls in openff-toolkit-base, AmberTools, RDKit, openff-interchange-base, and (by extension) OpenMM

• openff-interchange-base

  • Pulls in the Python stuff, depends on openff-toolkit-base, and OpenMM

• openff-interchange

  • Pulls in openff-toolkit