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v3.7.0

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@github-actions github-actions released this 29 Nov 18:02
· 3216 commits to trunk-patch since this release
3539c5e

Added

  • Neighborlist.r_cut sets the base cutoff radius for neighbor
    search - for use when the neighbor list is used for analysis or
    custom Python code.
  • Neighborlist.cpu_local_nlist_arrays provides zero-copy access to
    the computed neighbor list.
  • Neighborlist.gpu_local_nlist_arrays provides zero-copy access to
    the computed neighbor list.
  • Neighborlist.local_pair_list provides the rank local pair list by
    index.
  • Neighborlist.pair_list provides the global pair list by tag on
    rank 0.
  • hoomd.md.dihedral.Periodic - a new name for the previous
    Harmonic potential.
  • default_gamma and default_gamma_r arguments to the
    hoomd.md.methods: Brownian, Langevin, and OverdampedViscous.
  • reservoir_energy loggable in hoomd.md.methods.Langevin.
  • hoomd.md.force.Constant applies constant forces and torques to
    particles.

Changed

  • [plugin developers] Refactored the LocalDataAccess C++ classes
    to add flexibility.

Fixed

  • hoomd.hpmc.nec integrators compute non-infinite virial pressures
    for 2D simulations.
  • Raise an exception when attempting to get the shape specification of
    shapes with 0 elements.
  • Box conversion error message now names hoomd.Box.

Deprecated

  • hoomd.md.dihedral.Harmonic - use the functionally equivalent
    hoomd.md.dihedral.Periodic.
  • charges key in hoomd.md.constrain.Rigid.body.
  • diameters key in hoomd.md.constrain.Rigid.body.