Release process

Owned by Jeffrey Wagner
Last updated: Sept 03, 2022
3 min read

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
Update alpha notebook to use conda package (and anywhere else)
Make code changes
Check box on interchange regression testing
Docs updates
downpin ipywidgets
Verify that examples are up to date
Make Toolkit+Interchange releases and conda packages
Downpin builds of existing packages
Downstream packages ready
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
Announce RC period

 

0.11.1

 

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