CP2K input generator for Avogadro 2
Note: This software is in early developement stage and should be used for experimentation only. There is absolutely no guarantee of correctness of generated input files; they might produce unrealistic results, crash randomly, or scare your cat. Or any combination of those.
CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems.
Avogadro 2 is a chemical editor and visualization application, and also a set of reusable software libraries written in C++.
Copy all the files except the
scripts folder into:
and recompile Avogadro 2. If you get
CP2K entry in
menu, the installation was successful.
Load the molecule you want to work with and then use Avogadro 2 menu to
Quantum\Input Generators and select
CP2K. This opens a window where input
file parameters can be configured.
Note: Generated input file requires you to manually change
GTH_POTENTIALS) to correct file paths for your system. We aim to eventually
remove this requirement.
There are probably lots of bugs. If you find one, report it using GitHub issue tracker. Feature requests are also welcome.
As Linus Torvalds said
... the Linux philosophy is "laugh in the face of danger". Oops. Wrong one. "Do it yourself". That's it.
If you desire to contribute a patch, please fork the repo, commit your changes and send a pull request.