28 results for “topic:cp2k”
DBCSR: Distributed Block Compressed Sparse Row matrix library
scalable molecular simulation
Python Cp2k interface
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.
Fully validating pure-python CP2K input file tools including preprocessing capabilities
Python tool to manipulate Gaussian cube files
Python tools to handle CP2K output files
High-Performance configuration patterns and recipes.
Toolkit using the Atomistic Simulation Environment (ASE)
Library and accelerator backend
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
kits for cp2k and abinit
A package for converting CP2K input files into PLAMS-compatible dictionaries.
This Python package is intended to help running multiple CP2k calculations for the same system or multiple similar systems.
GaussView scripts for vsualization and modeling in xyz format
Package for extracting the data from cp2k program, which was well known as tool for ab initio molecular dyanmics.
CDFT Development Branch for CP2K
AiiDA plugin for Bader charge analysis
Python tool to parse VASP, Gaussian, ORCA, and CP2K outputs into ML-ready formats (JSON, CSV).
A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).
GUI for calculating partial radial distribution functions (PRDF) and RDF from CP2K XYZ or LAMMPS trajectories
cp2k interface for pyiron based on pycp2k
No description provided.
Use Compute Canada CVMFS software (e.g. gcc, CP2K) inside GitHub Actions for CI/CD & testing
Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.