v0.16.0

Breaking changes

• apply_coupling! now returns whether the coupling has invalidated the currently stored forces, for example by changing the coordinates.
• find_neighbors now takes another optional argument which determines whether the neighbor list should be forced to recompute, regardless of the step number.
• The type parameters of System, ReplicaSystem, AtomType and Langevin are changed.

New features

• The Monte Carlo barostat is added as MonteCarloBarostat, allowing pressure coupling during simulations.
• The virial and pressure can be calculated for systems where only the pairwise interactions contribute to the virial using virial and pressure. Corresponding loggers are added as VirialLogger and PressureLogger.
• The scale_boundary, scale_coords! and molecule_centers functions are added.
• The topology keyword argument for System can provide information about which atoms are in the same molecule, with this information stored as a MolecularTopology when reading a System from a file. The corresponding keyword arguments topology and replica_topology are added to ReplicaSystem.
• Multiple couplers can be given to the coupling argument of compatible simulators as a Tuple or a NamedTuple. Langevin is now compatible with couplers.
• Warnings are given for skipped incompatible fields when reading OpenMM XML force field files. Using atom charges from residue templates is no longer required.
• The use_cell_list keyword argument is added to the System constructor from files.
• Unitful.ustrip is now defined for CubicBoundary and RectangularBoundary.