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CP2K input generator for Avogadro 2
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README.md

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.

Description

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++.

Avogadro 2 already provides input generators for various quantum chemistry software such as GAMESS and NWChem. Our goal is to provide support for generating CP2K input files.

Installation

Copy all the files except the scripts folder into:

  • <prefix>/avogadrolibs/avogadro/qtplugins (Linux)

and recompile Avogadro 2. If you get CP2K entry in Quantum\Input Generators menu, the installation was successful.

Usage

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 BASIS_SET_FILE_NAME (default BASIS_SET) and POTENTIAL_FILE_NAME (default GTH_POTENTIALS) to correct file paths for your system. We aim to eventually remove this requirement.

Bug reports

There are probably lots of bugs. If you find one, report it using GitHub issue tracker. Feature requests are also welcome.

Contributing code

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.

Contact

Tomislav Šubić Vedran Miletić

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