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0.19.0 - Multiple alchemical regions
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@andrrizzi andrrizzi released this 08 Nov 10:26
0.19.0
82f14f0
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New features

  • Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemical regions (#438).
  • Added support for anisotropic and membrane barostats in ThermodynamicState (#437`).
  • Added support for platform properties in ContextCache (e.g. for mixed and double precision CUDA in multistate sampler) (#437).

Bugfixes

  • The multistate samplers now issue experimental API warnings via logger.warn() rather than warnings.warn() (#446).
  • Fix return value in states.reduced_potential_at_states (#444).

Known issues

  • Using parallel MPI processes causes poor mixing of the odd thermodynamic states while the mixing of the even states is normal. We're still investigating whether the issue is caused by a change in the MPI library or an internal bug. For now, we recommend running calculations using only 1 GPU (see also #449 and choderalab/yank#1130).
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