v0.18.0

Breaking changes

• Molar units are made more consistent throughout the package. If force and energy units are molar then the atomic masses should have a molar dimension, e.g. u"g/mol" rather than u"u". The default Boltzmann constant k is chosen based on the energy_units given to a System.

New features

• A constructor for System is added to convert from an AtomsBase.jl AbstractSystem.
• During System setup, checks are made for a consistent unit system and appropriate errors are thrown.
• Calculation of the hydrodynamic radius is added as hydrodynamic_radius.
• The charges function is added to give the partial charges of the atoms in a system.

Bug fixes

• Issues with AtomsBase.jl integration are fixed.