Add CP2K support - Githubissues

team-mayes / atesa

Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

BSD 3-Clause "New" or "Revised" License

6 stars 1 forks source link

Open tuckerburgin opened 1 day ago

tuckerburgin commented 1 day ago

Add support for CP2K mdengine. Also a host of bug fixes and general quality of life updates that have been poorly tracked (oops).

No known major bugs, but needs further testing