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0.14.0 - Exact treatment of alchemical PME electrostatics, water cluster test system, optimizations

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@andrrizzi andrrizzi released this 26 Jan 14:50
0.14.0
2088201
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New features

  • Add a WaterCluster testsystem (#322)
  • Add exact treatment of PME electrostatics in alchemy.AbsoluteAlchemicalFactory. (#320)
  • Add method in ThermodynamicState for the efficient computation of the reduced potential at a list of states. (#320)

Enhancements

  • When a SamplerState is applied to many Contexts, the units are stripped only once for optimization. (#320)

Bug fixes

  • Copy thermodynamic state on compound state initialization. (#320)
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