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CP2K API Documentation | apidoc.cp2k.org Reviews
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dev:starting [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/dev:starting
CP2K invites the community to contribute to its development! Documentation improvements, bug fixes, performance enhancements, portability issues, new features, new methods you are encouraged to contribute so that the community as a whole can benefit. In order to contribute code for integration into CP2K, get in touch with some of the developers having SVN write access. Following these guidelines will avoid common mistakes and make it easier to integrate patches. It usually takes less than one hour:.
dev:codestructure [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/dev:codestructure
Data Structure of Key Variables. CP2K is a large, complex application which has many features, methods and algorithms implemented. When looking at the code for the first time it can be very challenging to understand how it all works, or even where to start looking! This page is intended for novice developers who have read and understood the literature and wish to locate the relevant algorithms and data structures in the code. For Exchange-Correlation functionals used by Quickstep. Quickstep part of the C...
version_history [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/version_history
Trunk (4.0, development). Here you can see which new features / functionality are available in the released versions of CP2K. Trunk (4.0, development). Features available or under development in the latest SVN version. Maximum Overlap Method (. Modified Atomic Orbitals (. Improvements on Toolchain and Development Tools (Prettifier). Libcp2k interface (C/C header). Remote Memory Access (. Various performance improvements and bug fixes. Pseudopotentials for the Lanthanide elements. Fast method for periodic.
tools [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/tools
Tools for simplifying your life with CP2K. 3rd party software that interacts with CP2K. Input generator and output visualizer for Avogadro 1. Input generator for Avogadro 2. Plugin for the GNU EMACS editor. Plugin for the Vim editor. Pwtools for pre- and postprocessing. PYCP2K: a python interface to CP2K. TAMkin: A Package for Vibrational Analysis and Chemical Kinetics. Basis sets and potentials. Goedecker-Teter-Hutter (GTH) pseudopotential parameter sets. Gaussian basis sets generator for Quickstep.
faq [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/faq
This page is a collection of questions that occur from time to time. How can I speedup my calculations? How can one contribute to CP2K? How can one guess a reasonable cutoff value? How do I solve CPASSERT failed in cp fm cholesky.F? How do I solve the Argument list too long error when building libsmm? How large is CP2K's user base? How to choose the NGRIDS in &MGRID. My simulation fails. Any ideas? Should I use MPI or OpenMP or both? What does the name CP2K stand for? Last modified: 2014/02/25 11:21 by.
dev [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/dev
More Information for Developers. Code Formatting Conventions and Prettify Tool. Protocol for the creation of a CP2K release (branch) version. Checkout of the current CP2K trunk version (substitute username with your SVN account name):. Svn co svn ssh:/ username@svn.code.sf.net/p/cp2k/code/trunk/cp2k cp2k. And of e.g. the 2 6 release branch. Svn co svn ssh:/ username@svn.code.sf.net/p/cp2k/code/branches/cp2k-2 6-branch cp2k-2 6-branch. Enabling later write access for committing code changes.
howto [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/tutorials
Applications / Case Studies. Please feel free to contribute a HOWTO page, click here. How to Compile CP2K. How to Compile CP2K with CUDA Support. How to Compile and Install CP2K with PLUMED. How to Compile and Install CP2K on Windows with Cygwin. How to use the Wiki. How to Calculate Energy and Forces. How to Converge the CUTOFF and REL CUTOFF. How to run Geometry Optimisation. How to run Molecular Dynamics. How to run MP2 Calculations. How to ask a question on Google groups. How to run GEMC calculations.
science [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/science
On this page we would like to collect, with the help of our users, examples of outstanding science performed with CP2K. Feel free to add a brief illustration of recent high impact publications for which CP2K was used, with a link to the original work. Order with respect to publication date. AIMD on radioactive Technetium in glass waste form. Mal-Soon Lee, Wooyong Um, Guohui Wang, Albert A. Kruger, Wayne W. Lukens, Roger Rousseau and Vassiliki-Alexandra Glezakou; 2016; Impeding. Andrea Basagni, Guillaume ...
news [CP2K Open Source Molecular Dynamics ]
https://www.cp2k.org/news
CP2K Summer School (23-26 August 2016). PRACE Spring School (16-20 May 2016). CP2K version 3.0 released (December 22, 2015). CP2K Developers Meeting Summary (September 29, 2015). CP2K version 2.6.2 released (September 16, 2015). CP2K now officially supported by ASE (June 16, 2015). CP2K usage on UK National HPC (May 20, 2015). CP2K version 2.6.1 released (May 1, 2015). CP2K version 2.6 released (December 22, 2014). CP2K version 2.5 released (February 26, 2014). New location of the SVN repo (2012-11-05).
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CP2K API Documentation
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