This release adds a few new quality of life features, as well as a new tutorial notebook. Restraints have received a QOL improvement and more extensive unit testing. Automated testing with CI and CodeQL is working again. The development conda environment has been updated, and tests are passing for python versions 3.9, 3.10, 3.11, 3.12. Lastly, some bugs have been fixed.
What's Changed
- Update conda and readme by @jeff231li in #182
- Update pin on OpenFF-Units by @jeff231li in #184
- Update CI.yaml -- include python 3.10 in unit tests by @jeff231li in #186
- update readme by @jeff231li in #187
- Remove LGTM yaml file by @jeff231li in #188
- Update read_yaml module for taproom by @jeff231li in #189
- Refactor Analysis Modules by @jeff231li in #190
- Fix bugs in restraint modules by @jeff231li in #191
- Improve QOL for Restraints Modules by @jeff231li in #192
- Fix bug in
Analysismodule -- saving and loading results by @jeff231li in #193 - Fix bug in calculating center of mass with zero masses by @jeff231li in #194
- Fixed some imports using old locations in tutorials by @jaketanderson in #196
- Avoiding tleap by @jaketanderson in #197
- Fixing versioneer issue by @jaketanderson in #201
- Fixing GitHub Actions by @jaketanderson in #202
Full Changelog: v1.2.0...v1.3.0
Contributors
jeff231li and jaketanderson