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