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.

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

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

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.

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

AiiDA plugin for Bader charge analysis

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

Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.