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Package Details: cp2k 2024.3-2
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| Git Clone URL: | https://aur.archlinux.org/cp2k.git (read-only, click to copy) |
|---|---|
| Package Base: | cp2k |
| Description: | A quantum chemistry and solid state physics software package |
| Upstream URL: | https://www.cp2k.org |
| Keywords: | chemistry DFT |
| Licenses: | GPL-2.0-only |
| Submitter: | dviktor |
| Maintainer: | a.kudelin |
| Last Packager: | a.kudelin |
| Votes: | 1 |
| Popularity: | 0.000000 |
| First Submitted: | 2019-04-22 19:01 (UTC) |
| Last Updated: | 2024-11-07 15:18 (UTC) |
Dependencies (9)
- dbcsrAUR
- elpaAUR
- fftw-openmpi
- cmake (cmake-gitAUR) (make)
- fyppAUR (make)
- gcc-fortran (gcc-fortran-gitAUR, gcc11-fortranAUR, gcc-fortran-snapshotAUR) (make)
- ninja (ninja-kitwareAUR, ninja-memAUR, ninja-fuchsia-gitAUR, ninja-gitAUR, ninja-jobserverAUR) (make)
- python (python37AUR, python311AUR, python310AUR) (make)
- numactl (numactl-gitAUR) (check)
Latest Comments
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a.kudelin commented on 2019-04-23 11:58 (UTC)
It's worth to include support for MPI parallelism to gain up to 30% additional performance. Libraries containing tools for calculation of XC functionals and exact exchange, LIBXC and LIBINT, are crucial to get the true power and flexibility of CP2K unlike plumed or cuda. Your PKGBUILD doesn't support regtesting, so you can add it with:
check() { cd $srcdir/$pkgname/tools/regtesting ./do_regtest -cp2kdir ../.. -nosvn -version $_version -arch $_arch -nobuild }
where _arch=basic _version=ssmp in your terms.
I have been working with this program on Arch for a long time and have tried a lot of ways to write my best PKGBUILD. You may get some ideas from that: https://pastebin.com/j7EhYjYi https://pastebin.com/4uZbSqbn One thing I haven't managed yet is testing on the first installation when /usr/share/cp2k/data doesn't exist.
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