v3.0.0-beta.14
·
5710 commits
to trunk-patch
since this release
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 someALJ
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 amatrix
property use
to_matrix
andfrom_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.