Skip to content

v0.12.0

Compare
Choose a tag to compare
@jgreener64 jgreener64 released this 21 Jul 15:26
· 976 commits to master since this release
  • The parallel keyword argument is renamed to n_threads throughout, allowing an exact number of threads to be specified with the default remaining Threads.nthreads().
  • Arguments for bonded interactions are made more consistent: HarmonicBond has kb renamed to k and b0 to r0, HarmonicAngle has cth renamed to k and th0 to θ0, and MorseBond has α renamed to a.
  • An additional type parameter is added to System that records whether it is on the GPU. The is_on_gpu function is added to access this property.
  • The Interaction abstract type is removed.
  • The HarmonicPositionRestraint interaction for restraining atomic positions, commonly used during equilibration of biomolecular systems, is added. InteractionList1Atoms and SpecificForce1Atoms are added to allow the definition of interactions that apply a force to one atom. The add_position_restraints function is added to apply position restraints to a System, along with the atom selector functions is_any_atom and is_heavy_atom.
  • The CosineAngle interaction for the cosine bond angle between three atoms is added.
  • The FENEBond interaction for the finitely extensible non-linear elastic (FENE) bond between two atoms is added.
  • The masses function to access the mass of each atom in a System is added.
  • AndersenThermostat is made differentiable.
  • DistanceNeighborFinder and TreeNeighborFinder now use FLoops.jl and show improved performance on multiple threads.
  • Inconsistent System setup now throws an error.
  • Equations are added to some docstrings.