0.16.2

What's Changed

• Fix force loss when v-sites are present by @SimonBoothroyd in #127

Full Changelog: 0.16.1...0.16.2

0.16.1

What's Changed

• [dG] Fix extracting solvent when v-sites present on solute by @SimonBoothroyd in #126

Full Changelog: 0.16.0...0.16.1

0.16.0

What's Changed

• Expose topologies through dG API by @SimonBoothroyd in #125

Full Changelog: 0.15.1...0.16.0

0.15.1

What's Changed

• Fix typo when applying HMR during dG prep by @SimonBoothroyd in #124

Full Changelog: 0.15.0...0.15.1

0.15.0

What's Changed

• Fix incorrect dG contribution of pure solvent when re-weighting by @SimonBoothroyd in #122
• Support generating data to compute Gtransfer by @SimonBoothroyd in #123

Full Changelog: 0.14.1...0.15.0

0.14.1

What's Changed

• Use HMR and adaptive MBAR solver when computing dG by @SimonBoothroyd in #120
• Add support for computing dG gradient w.r.t solvent params by @SimonBoothroyd in #121

Full Changelog: 0.14.0...0.14.1

0.14.0

What's Changed

• Add converter to OpenMM FF XML by @SimonBoothroyd in #119

Full Changelog: 0.13.0...0.14.0

0.13.0

What's Changed

• Drop insider doc dependencies by @SimonBoothroyd in #115
• Don't include constrained bonds / angles from OpenFF by @SimonBoothroyd in #116
• Add support for SMIRNOFF ChargeIncrementModel by @SimonBoothroyd in #118
• [Experimental] Add initial ops to compute / reweight Gsolv by @SimonBoothroyd in #117

Full Changelog: 0.12.1...0.13.0

0.12.1

What's Changed

• Add pydantic =1 support by @SimonBoothroyd in #114

Full Changelog: 0.12.0...0.12.1

0.12.0

What's Changed

• Fix computing observables without gradients by @SimonBoothroyd in #103
• Support residue information by @SimonBoothroyd in #104
• Support custom non-bonded exceptions by @SimonBoothroyd in #105
• Generalize OpenMM converters by @SimonBoothroyd in #106
• Don't hardcode built-in attrs, and fix docs by @SimonBoothroyd in #108
• Add support for advanced OpenFF handler converters by @SimonBoothroyd in #110
• Allow converting NB potentials with no exclusions by @SimonBoothroyd in #111
• Swap to ruff and setuptools-scm by @SimonBoothroyd in #112
• Detach parameter graph before OpenMM conversion by @SimonBoothroyd in #113

Full Changelog: 0.11.0...0.12.0