Cp2k Python Packages

cp2k-input-tools

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

cp2k-output-tools

Python tools to handle CP2K output files

aiida-bader

Collections of node-based workflow created using aiida-workgraph.

mdkits

kits for md or dft

pycp2k

Python Cp2k interface

cp2k-parser

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

cp2kbrew

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

mdtool

kits for cp2k and abinit