DBCSR: Distributed Block Compressed Sparse Row matrix library
scalable molecular simulation
A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
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.
Python tool to manipulate Gaussian cube files
High-Performance configuration patterns and recipes.
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.
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.
Generalized Extended Broken Symmetry optimization
A package for converting CP2K input files into PLAMS-compatible dictionaries.
kits for cp2k and abinit
Scientific File Format Conversion Toolkit
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