...
- Change
topology-biopolymer-refactor
tomain
- Update GH settings to make
main
default - Update PRs to
topology-biopolyer-refactor
to point tomain
- Change
master
to0-10-x
- Update PRs to
master
to point to0-10-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 includeconda-forge/label/openff-toolkit-rc
- Make openff-toolkit package on rc channel WITH interchange
- Add interchange to openff-toolkit-base recipe
- Add
openff-interchange
toopenff-toolkit
deps, NOTopenff-toolkit-base
- Update
channel_sources
to includeconda-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 link https://github.com/openforcefield/openff-toolkit/pull/1376 Github link macro link https://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
- OpenMMForceFIelds
- Evaluator
- ForceBalance
- Fragmenter
- QCSubmit
- BespokeFit
- Recharge
- 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 depopenff-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
Github link macro link https://github.com/openmm/openmmforcefields/pull/225 - Evaluator
- ForceBalance
Github link macro link https://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 |
...