v0.19.0

Breaking changes

• General interactions are changed to use the AtomsCalculators.jl interface, allowing simulations to be run with calculators from other packages. A tuple of interactions compatible with the AtomsCalculators.jl interface should be given to general_inters when constructing a System. ImplicitSolventOBC, ImplicitSolventGBN2 and MullerBrown are changed to be calculators.
• The type parameters of System and ReplicaSystem are changed.

New features

• forces, accelerations, potential_energy, total_energy, virial and pressure now calculate the neighbors by default when called without neighbors. If they are being reused, neighbors should be pre-computed as before for performance.
• System and ReplicaSystem now have a data field, set with the data keyword argument to the constructors, that can be used to store arbitrary data. This data can be accessed inside simulators.
• LennardJonesSoftCore, CoulombSoftCore and custom atom types are now compatible with gradients.