DBCSR: Distributed Block Compressed Sparse Row matrix library

High-Performance configuration patterns and recipes.

Use Compute Canada CVMFS software (e.g. gcc, CP2K) inside GitHub Actions for CI/CD & testing

Python tool to parse VASP, Gaussian, ORCA, and CP2K outputs into ML-ready formats (JSON, CSV).

scalable molecular simulation

Python tools to handle CP2K output files

GUI for calculating partial radial distribution functions (PRDF) and RDF from CP2K XYZ or LAMMPS trajectories

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.

AiiDA plugin for Bader charge analysis

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

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

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.

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

Python tool to manipulate Gaussian cube files

Python Cp2k interface

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