https://www.cp2k.org/ 2026-05-04T09:24:55+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:aiida?rev=1598004913&do=diff AiiDA Workflow and Provenance Engine AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface … text/html 2022-07-07T15:22:09+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:aml?rev=1657207329&do=diff AML Python Package The AML is a Python package to automatically build the reference set for the training of Neural Network Potentials (FORCE_EVAL/NNP) in an automated and data-driven fashion. The code is freely available under the GNU GPL license at: <https://github.com/MarsalekGroup/aml>. Appetizing Example text/html 2021-01-19T11:49:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:ase?rev=1611056966&do=diff Atomic Simulation Environment The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. The code is freely available under the GNU LGPL license. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:avogadro1?rev=1598004913&do=diff Input generator and output visualizer for Avogadro 1 Libavogadro1cp2k is a C++ library providing an interactive CP2K input generator and output visualizer for Avogadro version 1. Avogadro version 1 is an advanced molecular editor and visualizer for closs-platform use. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:avogadro2?rev=1598004913&do=diff Input generator for Avogadro 2 Avogadro 2 is a chemical editor and visualization application, and also a set of reusable software libraries written in C++. Avogadro 2 already provides input generators for various quantum chemistry software such as GAMESS and NWChem. Our goal is to provide support for generating CP2K input files. text/html 2023-02-01T21:09:14+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:basissetexchange?rev=1675285754&do=diff Basis Set Exchange This project is a library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data. The goal of this project is to create a consistent, thoroughly curated database of basis sets, and to provide a standard nomenclature for quantum chemistry. text/html 2023-02-01T20:58:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:cp2k-basis?rev=1675285133&do=diff cp2k-basis: Browse Basis-sets and Pseudos 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. More details here. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:cubecruncher?rev=1598004913&do=diff Cubecruncher The cubecruncher is a tool to do various operations on cube files. Its source code can be found at tools/cubecruncher within CP2K's tool-collection. Before using it the tool has to be compiled: $ git clone https://github.com/cp2k/cp2k.git $ cd cp2k/tools/cubecruncher $ make text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:emacs?rev=1598004913&do=diff Plugin for the GNU EMACS editor [emacs screen shot for cp2k input] cp2k-mode.el provides a major mode in emacs for editing CP2K input files. It has been tested on emacs 21, 23 and 24. Functionalities Recognises and font-locks * the full CP2K input preprocessor syntax * the sections and subsections text/html 2022-09-14T10:05:41+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:gromacs?rev=1663149941&do=diff Gromacs QM/MM * Installation guide * Manual * Tutorial * Workshop with recordings * BioExcel Project Example .mdp File ; CP2K QMMM parameters qmmm-cp2k-active = true qmmm-cp2k-qmgroup = QMatoms qmmm-cp2k-qmmethod = PBE qmmm-cp2k-qmcharge = 0 qmmm-cp2k-qmmultiplicity = 1 ; Other mdp parameters.... text/html 2021-07-15T12:48:44+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:grrm?rev=1626353324&do=diff GRRM Global Reaction Route Mapping GRRM is the first computer program based on the SHS(ADD) algorithm for an automated exploration of chemical reaction pathways by utilizing energies obtained from solutions of HΨ＝EΨ. GRRM copes with long standing fundamental problems in chemistry by automated exploration of chemical reaction pathways. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:ipi?rev=1598004913&do=diff i-PI - a universal force engine i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. The main goal is to decouple the problem of evolving the ionic positions to sample the appropriate thermodynamic ensemble and the problem of computing the inter-atomic forces. text/html 2022-10-01T15:12:12+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:libra?rev=1664637132&do=diff Libra: Quantum-Classical Non-Adiabatic Dynamics * Main Website * Github Repository * Documentation * Tutorials text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:nomad?rev=1598004913&do=diff the NOMAD Repository The NOMAD Repository ( <https://repository.nomad-coe.eu> ) offers uploading, downloading, sharing, assigning DOIs, and more. Storing is guaranteed for at least 10 years. Nomad supports CP2k and its users. text/html 2023-09-25T20:10:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:phonopy?rev=1695672637&do=diff Phonopy Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. For more information see <https://phonopy.github.io/phonopy/cp2k.html>. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:pwtools?rev=1598004913&do=diff Pwtools for pre- and postprocessing The pwtools package, written by Steve Schmerler, is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It has tools extending numpy/scipy and a set of powerful parsers and data types for storing calculation data in a code-agnositc manner, thereby enabling easy comparison and interchange of results from different codes. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:pycp2k?rev=1598004913&do=diff PYCP2K: a python interface to CP2K PYCP2K is a python package providing a dynamic object-oriented interface to CP2K. PYCP2K allows the user to create and run entire CP2K simulations with python scripts. The simulation parameters can be dynamically created and altered thanks to an object tree that replaces the traditional CP2K input scripts. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:pyretis?rev=1598004913&do=diff PyRETIS - rare events in Python PyRETIS is a Python library for rare event molecular simulations with emphasis on methods based on transition interface sampling and replica exchange transition interface sampling. It's documentation includes a full example using CP2K. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:seekpath?rev=1598004913&do=diff SeeK-path: the k-path finder and visualizer A web-tool that that provides band paths compatible with space group symmetry, and an interactive 3D visualizer. As part of the output a CP2K BAND_STRUCTURE section is generated. Goto: <https://www.materialscloud.org/work/tools/seekpath> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:sublime?rev=1598004913&do=diff Plugin for the Sublime Text 3 editor For more information see <https://github.com/nholmber/cp2k-syntax>. Features * Syntax highlighting based on the .sublime-syntax format requiring a recent version of Sublime Text 3 (minimum build number 3084) * Standalone python linter which parses the input file and compares it to the XML input description of CP2K text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:tamkin?rev=1598004913&do=diff TAMkin: A Package for Vibrational Analysis and Chemical Kinetics TAMkin is a post-processing toolkit for normal mode analysis, thermochemistry and reaction kinetics. It uses a Hessian computation from a standard computational chemistry program as its input. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:tetr?rev=1598004913&do=diff UCSF Chimera Plugins for TETR and LEV00 Tetr and Lev00 are pre and post-processing tools respectively for DFT codes including CP2K, written by Lev Kantorovich of King's College London. TETR assists with setting up a system geometry, for example, building supercell, merging geometries from different file formats (e.g. adding a molecule to an existing surface), constructing surfaces, and building molecular clusters. text/html 2023-11-10T15:31:36+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/tools:vim?rev=1699630296&do=diff Plugin for the Vim editor [ syntax highlighting and editing features for CP2K input files.] Plugin setup Syntax highlighting for CP2K input files can be enabled with the (g)vim editor using the vim plugin file cp2k.vim. Download the file cp2k.vim and copy it to the folder ~/.vim/syntax in your home directory, e.g. using