DBCSR: Distributed Block Compressed Sparse Row matrix library

Python Cp2k interface

High-Performance configuration patterns and recipes.

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Python tool to manipulate Gaussian cube files

Toolkit using the Atomistic Simulation Environment (ASE)

Fully validating pure-python CP2K input file tools including preprocessing capabilities

Python tools to handle CP2K output files

CP2K Toolchain Scripts based on Spack

CDFT Development Branch for CP2K

A package for converting CP2K input files into PLAMS-compatible dictionaries.

Analysis tools for CP2K and other simulation software

A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).

Generalized Extended Broken Symmetry optimization

Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.

Feature additions to CP2K-6.1

Python scripts for interfacing with Atomic Simulation Environment (ASE)

This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.

cp2k interface for pyiron based on pycp2k