Cp2k Python Packages

openwfn

𝐨𝐩𝐞𝐧𝐖𝐅𝐍 — Open wavefunction analysis toolkit for computational chemistry, automation, and AI workflows.

cp2k-input-tools

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

aiida-bader

AiiDA plugin for Bader charge analysis

cp2k-output-tools

Python tools to handle CP2K output files

mdkits

kits for cp2k and abinit

pycp2k

Python Cp2k interface

mdtool

kits for cp2k and abinit

cp2kbrew

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

cp2k-parser

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