Repository files navigation

CP2K is a quantum chemistry and solid state physics software package that can perform atomisticsimulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.CP2K provides a general framework for different modeling methods such as DFT using the mixedGaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW,tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classicalforce fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization,and transition state optimization using NEB or dimer method.

CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination ofmulti-threading, MPI, and CUDA.

To clone the current master (development version):

git clone --recursive https://github.com/cp2k/cp2k.git cp2k

Note the--recursive flag that is needed because CP2K uses git submodules.

To clone a release version vx.y:

git clone -b support/vx.y --recursive https://github.com/cp2k/cp2k.git cp2k

For more information on downloading CP2K, seeDownloading CP2K. Forhelp on git, seeGit Tips & Tricks.

The easiest way to build CP2K with all of its dependencies is as aDocker container.

For building CP2K from scratch see theinstallation instructions.

• CP2K.org for showcases of scientific work, tutorials, exercises,presentation slides, etc.
• The manual with descriptions of all the keywords for the CP2K inputfile
• The dashboard to get an overview of the currently testedarchitectures
• The Google group to get help if you could not find ananswer in one of the previous links
• Acknowledgements for list of institutions and grants that help tofund the development of CP2K

• arch: Collection of definitions for different architectures and compilers
• benchmarks: Inputs for benchmarks
• data: Simulation parameters e.g. basis sets and pseudopotentials
• exts: Access to external libraries via GIT submodules
• src: The source code
• tests: Inputs for tests and regression tests
• tools: Mixed collection of useful scripts related to cp2k

Additional directories created during build process:

• lib: Libraries built during compilation
• obj: Objects and other intermediate compilation-time files
• exe: Where the executables will be located