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DBCSR: Distributed Block Compressed Sparse Row matrix library

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 Cp2k interface

Xconfigure ⭐ 44

High-Performance configuration patterns and recipes.

Cp2k Input Tools ⭐ 36

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

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

Cube Toolz ⭐ 24

Python tool to manipulate Gaussian cube files

Cp2k Output Tools ⭐ 22

Python tools to handle CP2K output files

Toolkit using the Atomistic Simulation Environment (ASE)

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Python Cp2k (10)

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