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

A page for tutorials, games, and tools regarding my work in computational electrochemistry.

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

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

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

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

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

cp2k interface for pyiron based on pycp2k

CDFT Development Branch for CP2K

AiiDA plugin for Bader charge analysis

kits for cp2k

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.

Generalized Extended Broken Symmetry optimization

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.

Analysis tools for CP2K and other simulation software

Toolkit using the Atomistic Simulation Environment (ASE)

Python tools to handle CP2K output files