Support for the trajectory files from cp2k

[Likun-free]

Hi, thank you for developing and maintaining GEMDAT — it's a very helpful tool.

I was wondering if there are any plans to support trajectory files from CP2K, especially those in standard .xyz format? I’m currently working on Li-ion conductors using CP2K-based AIMD simulations, and it would be great to leverage GEMDAT's functionality for those trajectories as well.

Alternatively, would it be possible to adapt GEMDAT to accept .xyz input with some minimal formatting or metadata?

[SCiarella]

Hi!
Have you tried to read the trajectory as a LAMMPS .xyz file?

Otherwise, can you share here an example trajectory such that we can do some test?

[Likun-free]

Hi! Have you tried to read the trajectory as a LAMMPS .xyz file?

Otherwise, can you share here an example trajectory such that we can do some test?

Hi, thanks a lot for your quick response!

I’ll try reading the trajectory as a LAMMPS-style .xyz file and see how it goes. If that doesn’t work, I’m happy to prepare an example trajectory for you to test with.