cp2k
There are 1 repository under cp2k topic.
- Language:Fortran 135
- Language:Python 110
- Language:Python 85
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:Python 63chenggroup / ai2-kit
A toolkit featured artificial intelligence Ă— ab initio for computational chemistry research.
Language:Python 47hfp / xconfigure
High-Performance configuration patterns and recipes.
Language:Shell 45cp2k / cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
Language:Python 43funkymunkycool / Cube-Toolz
Python tool to manipulate Gaussian cube files
Language:Python 39- Language:Python 28
- Language:Python 18
nholmber / cp2k-analysis-tools
Analysis tools for CP2K and other simulation software
Language:Python 6nlesc-nano / CP2K-Parser
A package for converting CP2K input files into PLAMS-compatible dictionaries.
Language:Python 3pierre-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:Python 3SINGROUP / CP2k_mtools
This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.
Language:Python 3- EBS
FrancescoCappelluti / EBS
Generalized Extended Broken Symmetry optimization
Language:Fortran 2 CDFT Development Branch for CP2K
Language:Fortran 2- Language:Shell 1
minu928 / cp2kbrew
Package for extracting the data from cp2k program, which was well known as tool for ab initio molecular dyanmics.
Language:Python 1- Language:Jupyter Notebook 1
- Language:Fortran 0
Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.
Language:Python 0A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).
Language:Python- Language:Python
