0.5.2

What's Changed

• Fix re-weighting when du/dp is negative by @SimonBoothroyd in #88

Full Changelog: 0.5.1...0.5.2

0.5.1

What's Changed

• Expose NotEnoughSamplesError by @SimonBoothroyd in #87

Full Changelog: 0.5.0...0.5.1

0.5.0

What's Changed

• Fix adding 'empty' v-site coordinates by @SimonBoothroyd in #85
• Add initial re-weighting support by @SimonBoothroyd in #86

Full Changelog: 0.4.0...0.5.0

0.4.0

What's Changed

• Track distance constraints by @SimonBoothroyd in #71
• Bump to interchange 0.3.15 by @SimonBoothroyd in #72
• Add OpenMM condensed phase wrappers by @SimonBoothroyd in #73
• Clean-up API to allow other converters by @SimonBoothroyd in #74
• Add initial compute periodic LJ energy by @SimonBoothroyd in #75
• Add initial PME support by @SimonBoothroyd in #76
• Refactor energy API to allow systems by @SimonBoothroyd in #77
• Re-write avg. ensemble op to use analytical gradient by @SimonBoothroyd in #78
• Add .to functions to models by @SimonBoothroyd in #79
• Fix tensors on different devices by @SimonBoothroyd in #80
• Move tensors to CPU before passing to OpenMM by @SimonBoothroyd in #81

Full Changelog: 0.3.0...0.4.0

0.3.0

What's Changed

• Add conda installation instructions by @SimonBoothroyd in #69
• Store enough extra info to convert to OpenMM by @SimonBoothroyd in #70

Full Changelog: 0.2.1...0.3.0

0.2.1

What's Changed

• Track n_atoms by @SimonBoothroyd in #66
• Undo LJ nan gradient fix by @SimonBoothroyd in #67
• Use double precision as default by @SimonBoothroyd in #68
• Migrate to versioneer by @SimonBoothroyd in #65

Full Changelog: 0.2.0...0.2.1

0.2.0

What's Changed

• Rename to smee by @SimonBoothroyd in #63
• Add example for custom parameter handlers by @SimonBoothroyd in #64

Full Changelog: 0.1.0...0.2.0

0.1.0

What's Changed

• Refactor for greater simplicity by @SimonBoothroyd in #55
• Bump CI versions by @SimonBoothroyd in #56
• Add initial v-site support by @SimonBoothroyd in #57
• Convert examples to notebooks by @SimonBoothroyd in #58
• Add test for converting multiple interchanges by @SimonBoothroyd in #59
• Add compute v-site geometry utils by @SimonBoothroyd in #60
• Swap to [kcal/mol] and [rad] by @SimonBoothroyd in #61
• Add development section to README by @SimonBoothroyd in #62

Full Changelog: 0.0.1-alpha.2...0.1.0