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dev:todo [2017/01/04 14:08] – [External Libraries] oschuettdev:todo [2020/11/19 17:46] (current) – update links and some todos tmueller
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   * Cut-off auto-calibration (Is it possible to provide good cut-off default values based on basis sets and desired precision?)   * Cut-off auto-calibration (Is it possible to provide good cut-off default values based on basis sets and desired precision?)
   * Estimation of time remaining until the simulation is done. Probably easy to do for MD using FIST. Order of magnitude estimation could possibly be provided using parameters from the input file with a good cost model, heuristics will likely be needed for more precise estimation.   * Estimation of time remaining until the simulation is done. Probably easy to do for MD using FIST. Order of magnitude estimation could possibly be provided using parameters from the input file with a good cost model, heuristics will likely be needed for more precise estimation.
 +  * Convergence analysis of SCF and automated abort if convergence will not be reached (e.g. oscillations, etc.) and/or adaptive convergence thresholds like ORCA
   * Estimation of disk size simulation output files will take.   * Estimation of disk size simulation output files will take.
-  * Support [[https://github.com/evaleev/libint|libint2]], according to the manual, the libint2 maintainer himself is looking for someone creating a Fortran wrapper (some hints on how to do it are given as well), so this may be a two-part job: create a generic Fortran wrapper and submit to libint2, integrate it in cp2k. +  * Support [[https://github.com/psi4/psi4public/wiki/LibMints LibMints ]] or [[https://github.com/sunqm/libcint libcint ]] as alternatives to libint 
-  * Alternatively, one could consider switching to [[https://github.com/psi4/psi4public/wiki/LibMints LibMints ]]. +  * Support [[https://github.com/dftlibs/xcfun|xcfun]]
-  * Support [[http://repo.ctcc.no/projects/xcfun/wiki|xcfun]]+
   * Support [[http://www.gromacs.org/|GROMACS]] format for force fields and topology files in MM.   * Support [[http://www.gromacs.org/|GROMACS]] format for force fields and topology files in MM.
   * Provide a cp2k library/API:   * Provide a cp2k library/API:
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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.1483538899.txt.gz · Last modified: 2020/08/21 10:14 (external edit)