CP2K Open Source Molecular Dynamics

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dev:todo [2017/01/04 14:05] – [External Libraries] oschuettdev:todo [2026/10/22 08:17] (current) – [Missing features?] alazzaro
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 ====== External Libraries ====== ====== External Libraries ======
-  * Use [[https://www.gnu.org/software/gsl/|GNU Scientific Library]] for special functions, sorting, splines, physical constants,... +  * Use [[https://www.gnu.org/software/gsl/|GNU Scientific Library]] for special math functions, sorting, splines, physical constants,... 
-  * Use the [[https://atztogo.github.io/spglib/|Space Group Library]] for symmetries. +  * Use the [[https://atztogo.github.io/spglib/|Space Group Library]] for handling crystal symmetries. 
-  * Use BigDFTs wavelet poisson solvers +  * Use BigDFTs wavelet Poisson solvers.
  
 ====== Input / Output ====== ====== Input / Output ======
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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.
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 ==== Restructurings ==== ==== Restructurings ====
   * Eliminate the ''work'' matrices, the assignment to threads should be static.   * Eliminate the ''work'' matrices, the assignment to threads should be static.
-  * Enforce clear separation of library layers. For example ''arnoldi'' should be independent from data storage format. 
   * Do not pass any internal data-structure to the "outside".   * Do not pass any internal data-structure to the "outside".
-  * Merge ''dbcsrwrap'' and ''dbcsr_api''. There should only be **one** API.+  * Organize the API in submodules.
   * Strengthen the API with unit-tests.   * Strengthen the API with unit-tests.
   * Remove improper usage of INTERFACEs like [[https://github.com/cp2k/cp2k/commit/b81589e530f2132738fd0a3d72f174f4dc9cf17e#diff-b681bef49444155508dab7af1d6990d2L88 | this ]].   * Remove improper usage of INTERFACEs like [[https://github.com/cp2k/cp2k/commit/b81589e530f2132738fd0a3d72f174f4dc9cf17e#diff-b681bef49444155508dab7af1d6990d2L88 | this ]].
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   * Complex matrices are not fully supported, which is why they are not used in e.g. RTP.   * Complex matrices are not fully supported, which is why they are not used in e.g. RTP.
   * Expose dbcsr's internal types as Fortran types. This means having separate types for symmetry/non-symmetric and int/float/complex.   * Expose dbcsr's internal types as Fortran types. This means having separate types for symmetry/non-symmetric and int/float/complex.
-  * MIC port (integrate) 
-  * Finish OpenCL port (kernels), make sure it runs on open source OpenCL stack provided by [[http://www.mesa3d.org/|Mesa / Gallium]] (radeonsi driver is a good target). 
-  * Use the CUDA [[http://docs.nvidia.com/cuda/nvrtc/index.html|runtime compilation library]] instead of statically linking only a small list of preselected kernels. 
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