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v3.5.0

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@github-actions github-actions released this 14 Sep 18:31
· 3041 commits to trunk-patch since this release
721d487

Added

  • Example plugin that demonstrates how to add a MD pair potential.
  • Support a large number of particle and bond types (subject to
    available GPU memory and user patience) for the Cell neighbor
    list, MD pair potentials, MD bond potentials, Brownian, and Langevin
    integration methods.

Changed

  • Raise an error when initializing with duplicate types.
  • hpmc.compute.SDF now computes pressures of systems with patch
    interactions.
  • Raise descriptive error messages when the shared memory request
    exceeds that available on the GPU.

Fixed

  • Include all Neighborlist attributes in the documentation.
  • Memory allocation errors in C++ now result in MemoryError
    exceptions in Python.
  • Add missing Autotuned.h header file.
  • External components build correctly when ENABLE_MPI=on or
    ENABLE_GPU=on.
  • Type parameter validation when items contain numpy.ndarray
    elements.
  • Compile with CUDA 12.0.

Deprecated

  • Device.memory_traceback attribute. This attribute has no effect.