Package Details: cp2k 6.1.0-6

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: DFT
Licenses: GPL2
Conflicts: cp2k-bin, cp2k-git
Provides: cp2k
Submitter: dviktor
Maintainer: dviktor (a.kudelin)
Last Packager: a.kudelin
Votes: 2
Popularity: 0.007509
First Submitted: 2019-04-22 19:01
Last Updated: 2019-12-03 09:40

Latest Comments

a.kudelin commented on 2020-01-17 03:00

Yep, it is. I almost have PKGBUILD updated to 7.1.0 including DBCSR 2.0.1, but the completion will require rebuilding libint2 first. The naive compilation of libint2 isn't working because it lacks FORTRAN interface and other flags CP2K needs. I will finish and publish my work next weekend.

dviktor commented on 2020-01-16 13:18

Seems like DBCSR is now distributed as git submodule

hfp commented on 2019-12-02 13:39

libxsmm support might be nice

The package is already available: https://aur.archlinux.org/packages/libxsmm/

a.kudelin commented on 2019-04-23 11:58

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.