CP2K Open Source Molecular Dynamics

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dev:todo [2017/01/04 14:08] – [External Libraries] oschuettdev:todo [2020/08/21 10:15] – external edit 127.0.0.1
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   * The [[http://www.cp2k.org/static/coverage/coverage_report_combined/src/xc/index.html| test coverage]] of the XC-functionals is pretty low. Since we have libxc as reference, one could easily write a unit-test that compares both implementations by applying them to a randomly generated density.   * The [[http://www.cp2k.org/static/coverage/coverage_report_combined/src/xc/index.html| test coverage]] of the XC-functionals is pretty low. Since we have libxc as reference, one could easily write a unit-test that compares both implementations by applying them to a randomly generated density.
   * Setup a regtester with the [[https://www.pgroup.com/products/community.htm|PGI Community Edition Compiler]].   * Setup a regtester with the [[https://www.pgroup.com/products/community.htm|PGI Community Edition Compiler]].
 +  * Performance regression testing. Requires an empty machine for reproducibility. Test each kernel (FFT, LA, grid,...) in different regimes (compute-, communication-, overhead-bound).
 +
 ====== Wiki ====== ====== Wiki ======
   * Add support for CP2K input-files to [[https://github.com/GeSHi/|GeSHi]], which is what DokuWiki uses for syntax highlighting.   * Add support for CP2K input-files to [[https://github.com/GeSHi/|GeSHi]], which is what DokuWiki uses for syntax highlighting.
dev/todo.txt · Last modified: 2020/11/19 17:46 by tmueller