Highlights
- The ability to do charge correction through alchemical waters has been added to the RBFE protocol.
- Structural analysis (using
openfe_analysis) of the RBFE simulations is now provided as part of the results. - Addition of Kartograf bindings to
openfe.
What's Changed
- Fix checkpoint name by @IAlibay in #594
- Create CONTRIBUTING.md by @richardjgowers in #597
- [skip ci] Update README.md by @richardjgowers in #599
- Add duecredit by @IAlibay in #601
- Charge correction via alchemical waters by @IAlibay in #569
- Add neutralize to system_creation's addSolvent by @IAlibay in #613
- use Lomap package's bindings by @richardjgowers in #478
- Remove replica states from results dictionary by @IAlibay in #603
- remove obsolete test data file by @richardjgowers in #621
- cli: gather raw option by @richardjgowers in #620
- Yaml format for CLI input by @richardjgowers in #583
- Kartograf integration by @RiesBen in #249
- Structural analysis by @richardjgowers in #571
- Fix docker image building + CI improvements by @mikemhenry in #641
- Allow Manual Running of Slow Tests by @mikemhenry in #649
- Change get_simsteps function to handle NVT equilibration in plain MD protocol by @hannahbaumann in #647
- emove duecredit.p file by @IAlibay in #655
- Use uuid for unit repeat ids for HFE protocol by @IAlibay in #650
- update to use openfe_analysis 0.2.0+ by @richardjgowers in #656
- Issue 335 float quantity in settings by @richardjgowers in #657
New Contributors
- @hannahbaumann made their first contribution in #647
Full Changelog: v0.14.0...v0.15.0