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@github-actions github-actions released this 03 Aug 09:48
· 8128 commits to trunk-patch since this release
v3.0.0-beta.8
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Added

  • Consistent documentation of parameter dimensions and units reference
    documentation.
  • md.update.ReversePerturbationFlow - implementation of
    mueller_plathe_flow from v2.
  • md.pair.ExpandedMie - Mie potential where r is replaced with
    r - delta.
  • md.pair.Table - Pair potential evaluated using the given tabulated
    values.
  • md.constrain.Distance - fix distances between pairs of particles.
  • hpmc.compute.SDF - compute the pressure of convex hard particle
    systems.
  • Snapshot.wrap() - wrap snapshot particles back into the box.
  • Support gcc11.
  • md.bond.Tether - A bond with minimum and maximum lengths.
  • State.get_snapshot and State.set_snapshot - methods to access
    the global snapshot.
  • State.set_box set a new simulation box without modifying particle
    properties.
  • md.long_range.pppm.make_pppm_coulomb_forces - Long range
    electrostatics evaluated by PPPM.
  • md.long_range.pppm.Coulomb - The reciprocal part of PPPM
    electrostatics.
  • md.force.ActiveOnManifold - Active forces constrained to
    manifolds.

Changed

  • Improved documentation.
  • [breaking] Constructor arguments that set a default value per type
    or pair of types now have default in their name (e.g. r_cut to
    default_r_cut for pair potentials and a to default_a for HPMC
    integrators).
  • [developer] Support git worktree checkouts.
  • [breaking] Rename nrank to ranks_per_partition in
    Communicator.
  • rowan is now an optional dependency when running unit tests.
  • Snapshot and Box methods that make in-place modifications return
    the object.

Fixed

  • Bug where ThermdynamicQuantities.volume returned 0 in 2D
    simulations.
  • Update neighbor list exclusions after the number of particles
    changes.
  • Test failures with the CMake option BUILD_MD=off.
  • write.Table can now display MD pressures.

Deprecated

  • State.snapshot - use get_snapshot and set_snapshot.
  • The ability to set boxes with the property State.box - use
    set_box.

Removed

  • [breaking] Simulation.write_debug_data.
  • [breaking] shared_msg_file option to Device. msg_file now
    has the same behavior as shared_msg_file.
  • [developers] C++ and Python implementations of
    constraint_ellipsoid, from hoomd.md.update and sphere and
    oneD from hoomd.md.constrain.
  • [developers] Doxygen configuration files.
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