v0.17.0

Breaking changes

• run_loggers is no longer available as a keyword argument to SteepestDescentMinimizer and log_states is no longer available as a keyword argument when calling simulate! with MetropolisMonteCarlo. Instead run_loggers can be given as a keyword argument to simulate! as described below.

New features

• The Monte Carlo anisotropic barostat is added as MonteCarloAnisotropicBarostat, allowing separate pressure coupling in each dimension.
• The Monte Carlo membrane barostat is added as MonteCarloMembraneBarostat, allowing pressure coupling for systems involving a membrane.
• A System constructor is added to create systems from a SimpleCrystals.jl Crystal struct.
• A convenience constructor is added for System allowing an existing System to be copied with given properties changed.
• run_loggers can be given as a keyword argument to simulate! to determine whether the loggers are run. The options are true, false or :skipzero, in which case the loggers are not run before the first step. run_loggers is true by default except for SteepestDescentMinimizer, where it is false. run_loggers! now has a fourth argument which determines whether the loggers are run, default true.
• The scale factor given to scale_coords! can now be a SVector corresponding to the scaling factor for each axis in addition to a single number.
• General interactions can now implement a method for virial.

Bug fixes

• A bug in force calculation with more than two interactions on the GPU is fixed.
• A bug allowing multiple 1-4 scaling values to be read from an OpenMM force field XML file is fixed.