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v3.0.0-beta.13

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@github-actions github-actions released this 18 Jan 12:43
· 6434 commits to trunk-patch since this release
64ffb60

Added

  • md.pair.ExpandedLJ - A Lennard-Jones potential where r is
    replaced with r-delta.
  • Support nested modification of operation parameters.
  • wall - Define wall surfaces in the simulation box.
  • md.external.wall - Pair interactions between particles and wall
    surfaces.
  • Communicator.walltime - the wall clock time since creating the
    Communicator.
  • hoomd.md.force.Custom - user defined forces in Python.

Changed

  • Call update_group_dof implicitly in set_snapshot, when changing
    integrators or integration methods, and on steps where
    FilterUpdater acts on the system.
  • [breaking] update_group_dof defers counting the degrees of
    freedom until the next timestep or the next call to
    Simulation.run.
  • [breaking] Renamed md.bond.FENE to md.bond.FENEWCA.
  • md.bond.FENEWCA takes a user provided delta parameter and
    ignores the particle diameters.
  • [breaking] md.pair.DLVO takes user provided a1 and a2
    parameters and ignores the particle diameters.
  • Removed invalid linker options when using gcc on Apple systems.
  • Removed the r_on attribute and default_r_on constructor argument
    from pair potentials that do not use it.

Fixed

  • Compile error with Apple clang clang-1300.0.29.30.
  • Incorrect OPLS dihedral forces when compiled with
    Apple clang clang-1300.0.29.30.

Deprecated

  • md.pair.SLJ - Replaced with md.pair.ExpandedLJ.

Removed

  • Leftover state logging category.