DBCSR: Distributed Block Compressed Sparse Row matrix library

scalable molecular simulation

Python Cp2k interface

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.

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

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

High-Performance configuration patterns and recipes.

Python tool to manipulate Gaussian cube files

Python tools to handle CP2K output files

Toolkit using the Atomistic Simulation Environment (ASE)

Analysis tools for CP2K and other simulation software

A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.

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

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

CDFT Development Branch for CP2K

Generalized Extended Broken Symmetry optimization

Package for extracting the data from cp2k program, which was well known as tool for ab initio molecular dyanmics.

cp2k interface for pyiron based on pycp2k

AiiDA plugin for Bader charge analysis