Version 2.3.0

• New features

  • all nonbonded interactions can be tabulated
  • custom molecule-molecule thresholds and satellite groups for cluster move (f976cdd)
  • center of mass option in sliceddensity
  • periodic, hexagon prism container (#116)
  • isochoric moves for cylinder and hexagon
  • molecule selection for xtc trajectory output
  • added group/particle vector check to sanity analysis
  • cluster move analysis include size distribution (a2ee06f)
  • added customexternal potential for arbitrary external potentials
  • GCMC works for molecular groups
  • shell progress bar shows total runtime (b222d68)
  • stockmayer example and anisotropic particles are operational (#135)
  • readthedocs documentation (#148)
  • controlled info and log support via the spdlog library (#164, #160)
  • Hertz pair potential (#119)
  • Electrostatics through the CoulombGalore library.

• Internal changes and fixes

  • refactored pair potential self-energies (#138)
  • consistent control of mixing rules for LJ, WCA, hardsphere, Hertz, squarewell (#159)
  • fix for on-the-fly sasa calculation (#101)
  • Group::contains: optionally check also for inactive particles; unittests
  • fixed unit on Cv calculation in energy analysis
  • faster cluster move by skipping internal cluster energy
  • openmp optimizations
  • unknown atom given in custom LJ now force program abort
  • geometry refactoring
  • overall refactoring to reduce partial compile times
  • fixed stability of virtual volume move (#151)