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v0.7.0

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@jgreener64 jgreener64 released this 30 Jan 18:30
· 1312 commits to master since this release
  • The force and potential_energy functions for general interactions now take the vector between atom i and atom j as an argument in order to save on computation.
  • Differentiable simulations are made faster and more memory-efficient.
  • The AtomsBase.jl interface is updated to v0.2 of AtomsBase.jl.
  • extract_parameters and inject_gradients are added to assist in taking gradients through simulations.
  • bond_angle and torsion_angle are added.
  • random_velocities is added.
  • A solute field is added to Atom allowing solute-solvent weighting in interactions. This is added to the LennardJones interaction.
  • A proper field is added to PeriodicTorsion.
  • The float type is added as a type parameter to System. float_type and is_gpu_diff_safe are added to access the type parameters of a System.
  • A types field is added to types such as InteractionList2Atoms to record interaction types.
  • find_neighbors can now be given just the system as an argument.
  • Visualisation is updated to use GLMakie.jl v0.5.
  • Bugs in velocity generation and temperature calculation with no units are fixed.