Pre-release of version 1.1

Version 1.0 was created internally couple years back, so we are now targetting version 1.1, which is tied to the finish of my Ph.D. 😀

TODO list for version 1.1 (some items are aspirational)

• finish and cleanup documentation
• merge surface hopping refactor to master
  • finish new MOLPRO interface
  • use overlaps from TC intelligently for monitoring
  • simple overlaps from MOLPRO?
  • adaptive time-step (probably not for this release)
• make PIGLET work (or verify that it is working...)
• make normal modes with NHC thermostat and PIMD working
• verify correctness of ab initio MTS integrator ala Marsalek

This pre-release was created to obtain citable doi via Zenodo.