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v3.0.0-beta.10

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@github-actions github-actions released this 25 Oct 14:05
· 6962 commits to trunk-patch since this release

Added

  • hoomd.md.minimize.FIRE - MD integrator that minimizes the
    system's potential energy.
  • Include example AKMA and MD unit conversion factors in the
    documentation.
  • BUILD_LLVM CMake option (defaults off) to enable features that
    require LLVM.
  • hoomd.hpmc.pair.user.CPPPotential - user-defined pair potentials
    between particles in HPMC.
  • hoomd.hpmc.pair.user.CPPPotentialUnion - user-defined site-site
    pair potentials between shapes in HPMC.
  • hoomd.hpmc.external.user.CPPExternalPotential - user-defined
    external potentials in HPMC.
  • Support user-defined pair potentials in HPMC on the GPU.

Changed

  • Improved documentation.
  • Improved error messages when setting operation parameters.
  • Noted some dependencies of dependecies for building documentation.
  • [devlopers] Removed m_comm from most classes. Use
    m_sysdef->isDomainDecomposed() instead.
  • Add support for LLVM 12
  • ENABLE_LLVM=on requires the clang development libraries.
  • [breaking] Renamed the Integrator attribute aniso to
    integrate_rotational_dof and removed the 'auto' option. Users
    must now explicitly choose integrate_rotational_dof=True to
    integrate the rotational degrees of freedom in the system.

Fixed

  • Calling hoomd.Operations.__len__ no longer raises a
    RecursionError.
  • RATTLE integration methods execute on the GPU.
  • Include EvaluatorPairDLVO.h in the installation for plugins.
  • Bug in setting zero sized ManagedArrays.
  • Kernel launch errors when one process uses different GPU devices.
  • Race condition that lead to incorrect simulations with
    md.pair.Table.
  • Bug where some particle filers would have 0 rotational degrees of
    freedom.

Removed

  • The BUILD_JIT CMake option.
  • Support for LLVM <= 9.