...

•  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
  link https://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
•  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)
•  Make new tag for Toolkit and interchange if needed
•  Make new conda packages
•  Don’t strict-pin the other package
•  Announce RC period

We’ve begin the 1-month release candidate period for the 0.11.0 OpenFF Toolkit release, with support for biopolymers! To try out the release candidate, run

conda create -n offtk-0-11-0-rc -c conda-forge/label/openff-toolkit_rc -c conda-forge/label/openff-interchange-rc -c conda-forge openff-toolkit

Note a few cool things:

• Now we can load proteins - Molecule.from_polymer_pdb('path_to_pdb') - These proteins need to have explicit hydrogens and no missing atoms. More info here: (FROM POLYMER PDB docs)

• Imports are easier - from openff.toolkit.typing.engines.smirnoff import ForceField is now just from openff.toolkit import ForceField - Same for Molecule, Topology, RDKitToolkitWrapper and others

• Molecule and Topology objects no longer have virtual sites or particles - Those only exist AFTER parameter assignment and it made the code really complex to try and handle strange cases where molecules/topologies had vsites BEFORE parameter assignment

So in the bigger picture:

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 
(Do stuff on the feedstock repo)-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

...