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@github-actions github-actions released this 08 Sep 15:01
· 7617 commits to trunk-patch since this release
v3.0.0-beta.9
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Learn about vigilant mode.

Added

  • Communicator.num_partitions - the number of partitions in the
    communicator.
  • domain_decomposition argument to State factory methods - set the
    parameters of the MPI domain decomposition
  • State.domain_decomposition - number of domains in the x, y, and z
    directions in the domain decomposition.
  • State.domain_decomposition_split_fractions - the fractional
    positions of the split planes in the domain decomposition.
  • hoomd.update.FilterUpdater - an updater that evaluates the
    particles associated with a
    [hoomd.filter.ParticleFilter]{.title-ref} instance.
  • hoomd.update.RemoveDrift - Remove the average drift from a system
    restrained on a lattice.
  • Developer documentation for HOOMD-blue's Python object data model
    in ARCHITECTURE.md.
  • Autocomplete support for interactive notebooks.
  • hoomd.md.methods.OverdampedViscous - Overdamped integrator with a
    drag force but no random force .
  • MutabilityError exception when setting read-only operation
    parameters.

Changed

  • Improved documentation.
  • [breaking] Moved manifold_constrant to separate integration
    method classes in hoomd.md.methods.rattle.
  • [breaking] Moved trigger to first argument position in
    [hoomd.update.BoxResize]{.title-ref}, [hoomd.write.DCD]{.title-ref},
    and [hoomd.write.GSD]{.title-ref}.
  • [breaking] hoomd.data.LocalSnapshot particle data API now
    matches Snapshot. Changes to angular momentum, moment of intertia,
    and rigid body id attributes.
  • hoomd.write.CustomWriter now exposes action through the writer
    attribute.
  • [breaking] Active force rotational diffusion is managed by
    hoomd.md.update.ActiveRotationalDiffusion.

Fixed

  • TypeParameter can set multiple parameters after calling
    hoomd.Simulation.run.
  • tune.LoadBalancer can be used in a simulation.
  • hoomd.md.pair.Pair r_cut type parameter can be set to 0.
  • MD integration methods can be removed from the integrator's method
    list.
  • Neighborlist exclusions update when the number of bonds change.
  • Errors related to equality checks between HOOMD operations.
  • The integrator can be removed from a simulation after running.
  • hoomd.md.constrain.Rigid.create_bodies method correctly assigns
    the body attribute.
  • Setting rigid attribute of a MD integrator to None is allowed.

Deprecated

Removed

  • Snapshot.exists - use snapshot.communicator.rank == 0
  • State.snapshot - use get_snapshot and set_snapshot
  • The State.box property setter - use State.set_box
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