v3.0.0-beta.13
·
6434 commits
to trunk-patch
since this release
Added
md.pair.ExpandedLJ
- A Lennard-Jones potential wherer
is
replaced withr-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 inset_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
tomd.bond.FENEWCA
. md.bond.FENEWCA
takes a user provideddelta
parameter and
ignores the particle diameters.- [breaking]
md.pair.DLVO
takes user provideda1
anda2
parameters and ignores the particle diameters. - Removed invalid linker options when using gcc on Apple systems.
- Removed the
r_on
attribute anddefault_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 withmd.pair.ExpandedLJ
.
Removed
- Leftover
state
logging category.