cp2k

There are 23 repositories under cp2k topic.

  • cp2k/dbcsr

    DBCSR: Distributed Block Compressed Sparse Row matrix library

    Language:Fortran1352020946

  • molmod/psiflow

    scalable molecular simulation

    Language:Python1156248

  • SINGROUP/pycp2k

    Python Cp2k interface

    Language:Python85121726

  • elcorto/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 some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

    Language:Python639912

  • chenggroup/ai2-kit

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

    Language:Python47318

  • hfp/xconfigure

    High-Performance configuration patterns and recipes.

    Language:Shell45132414

  • cp2k/cp2k-input-tools

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

    Language:Python4462610

  • funkymunkycool/Cube-Toolz

    Python tool to manipulate Gaussian cube files

    Language:Python392715

  • cp2k/cp2k-output-tools

    Python tools to handle CP2K output files

    Language:Python296618

  • ltalirz/asetk

    Toolkit using the Atomistic Simulation Environment (ASE)

    Language:Python186110

  • nholmber/cp2k-analysis-tools

    Analysis tools for CP2K and other simulation software

    Language:Python6103

  • nlesc-nano/CP2K-Parser

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

    Language:Python3211

  • pierre-24/cp2k-basis

    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.

    Language:Python32171

  • SINGROUP/CP2k_mtools

    This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.

    Language:Python3501
  • EBS

    FrancescoCappelluti/EBS

    Generalized Extended Broken Symmetry optimization

    Language:Fortran2002

  • nholmber/cp2k-cdft-dev

    CDFT Development Branch for CP2K

    Language:Fortran2130

  • EPCCed/intro_to_cp2k

    Language:Shell1811

  • minu928/cp2kbrew

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

    Language:Python1100

  • pyiron-dev/pyiron-cp2k

    cp2k interface for pyiron based on pycp2k

    Language:Jupyter Notebook1200

  • dupuislab/CP2K

    Feature additions to CP2K-6.1

    Language:Fortran0100

  • SINGROUP/DFT_gridIO

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

    Language:Python0501

  • SINGROUP/KPFM_sim

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

    Language:Python70

  • superstar54/aiida-bader

    AiiDA plugin for Bader charge analysis

    Language:Python20