v0.15.0

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