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0.16.0 - Py2 deprecated, GlobalParameterState class, SamplerState reads CVs

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@andrrizzi andrrizzi released this 17 Oct 17:40
0.16.0
5294fb6
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Learn about vigilant mode.

New features

  • Add ability for SamplerState to read new OpenMM CustomCVForce variables from the Context object (#362).
  • Added the new class states.GlobalParameterState designed to simplify the implementation of composable states that control global variables (#363).
  • Allow restraint force classes to be controlled by a parameter other than lambda_restraints. This will enable multi-restraints simulations (#363).

Enhancements

  • Global variables of integrators are now automatically copied over the integrator returned by ContextCache.get_context. It is possible to specify exception through ContextCache.INCOMPATIBLE_INTEGRATOR_ATTRIBUTES (#364).

Others

  • Integrator MCMCMoves now attempt to recover from NaN automatically by default (with n_restart_attempts set to 4) (#364).

Deprecated

  • Python2 is officially deprecated. Support will be dropped in future versions.
  • Deprecated the signature of IComposableState._on_setattr to fix a bug where the objects were temporarily left in an inconsistent state when an exception was raised and caught.
  • Deprecated update_alchemical_charges in AlchemicalState in anticipation of the new implementation of the exact PME that will be based on the NonbondedForce offsets rather than updateParametersInContext().
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