0.13.0 Temporarily remove GAFFTemplateGenerator
0.13.0 Temporarily remove GAFFTemplateGenerator
This release temporarily removes GAFFTemplateGenerator because of packaging incompatibilities with
AmberTools 23. This functionality is planned to be re-introduced in 0.14.0.
This release is expected to work with Python 3.10-3.12.
Other changes include
- The default force field of
SystemGenerator
was updated fromopenff-1.0.0
(code name Parsley) to
openff-2.0.0
(code name Sage).
What's Changed
- Merge dependabot changes by @mattwthompson in #307
- Update SMIRNOFF/OpenFF docs/examples by @mattwthompson in #305
- fix badges + readme updates by @mikemhenry in #309
- feat: Improve handling of NB 1-4 scaling factors by @LilDojd in #318
- Update partial charge assignment docs by @mattwthompson in #313
- Specify major version of checkout action by @mattwthompson in #314
- Do not generate conformers that will not be used by @mattwthompson in #315
- Temporarily remove GAFF because of parmchk2 issues by @mattwthompson in #329
- Add correct cutoffs to SMIRNOFF example by @mattwthompson in #324
- Bump codecov/codecov-action from 3 to 4 by @dependabot in #322
- Add uniform, automated linting by @mattwthompson in #319
- Remove code paths that use old OpenFF Toolkit API by @mattwthompson in #323
- linted all files by @mikemhenry in #332
- make a new excpetion for dropping gaff support by @mikemhenry in #333
New Contributors
Full Changelog: 0.12.0...0.13.0