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v3.0.0-beta.14

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@github-actions github-actions released this 18 Feb 11:11
· 5710 commits to trunk-patch since this release
34ec666

Added

  • hoomd.hpmc.external.field.Harmonic - harmonic potential of
    particles to specific sites in the simulation box and orientations.
  • Support cereal 1.3.1
  • Guide on how to model molecular systems.
  • version.floating_point_precision - Floating point width in bits
    for the particle properties and local calculations.
  • hoomd.md.pair.LJ.tail_correction - Option to enable the isotropic
    integrated long range tail correction.
  • hoomd.md.Integrator.linear_momentum - Compute the total system
    linear momentum. Loggable.
  • hoomd.md.bond.Table - Tabulated bond potential.
  • hoomd.md.angle.Table - Tabulated angle potential.
  • hoomd.md.dihedral.Table - Tabulated dihedral potential.
  • hoomd.md.improper.Harmonic - Compute the harmonic improper
    potential and forces.
  • Tutorial on Organizing and executing simulations.
  • C++ and build system overview in ARCHITECTURE.md.
  • hoomd.hpmc.external.wall - Overlap checks between particles and
    wall surfaces.
  • hoomd.md.pair.ansio.ALJ - an anisotropic Lennard-Jones-like pair
    potential for polyhedra and ellipsoids.
  • New optional dependency: coxeter, needed for some ALJ methods.

Changed

  • Support variant translational and rotational spring constants in
    hoomd.hpmc.external.field.Harmonic.
  • [breaking] Renamed hoomd.md.angle.Cosinesq to
    hoomd.md.angle.CosineSquared.
  • [breaking] hoomd.Box no longer has a matrix property use
    to_matrix and from_matrix.

Fixed

  • Compilation errors on FreeBSD.
  • TypeError when instantiating special pair forces.
  • Inconsistent state when using the walls setter of a
    hoomd.md.external.wall.WallPotential.

Removed

  • [breaking] Removed hoomd.md.pair.SLJ potential and wall. Use
    hoomd.md.pair.ExpandedLJ.
  • [breaking] hoomd.Box.lattice_vectors property no longer exists.