cp2k topic
dbcsr
DBCSR: Distributed Block Compressed Sparse Row matrix library
pwtools
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 so...
xconfigure
High-Performance configuration patterns and recipes.
cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
cp2k-output-tools
Python tools to handle CP2K output files
ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Cube-Toolz
Python tool to manipulate Gaussian cube files
asetk
Toolkit using the Atomistic Simulation Environment (ASE)
psiflow
scalable molecular simulation