Skip to content

Pre-release of version 1.1

Pre-release
Pre-release
Compare
Choose a tag to compare
@danielhollas danielhollas released this 24 Apr 21:39
· 276 commits to master since this release
v1.1-alpha
5528862

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.

Assets 2
Loading