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pkgbase = cp2k
pkgdesc = A quantum chemistry and solid state physics software package
pkgver = 8.1.0
pkgrel = 2
url = https://www.cp2k.org
arch = x86_64
license = GPL2
checkdepends = numactl
makedepends = gcc-fortran
makedepends = python
makedepends = git
makedepends = libint2
depends = fftw
depends = elpa
depends = libxc<5.0
depends = libxsmm
depends = spglib
depends = cosma
optdepends = cuda: GPU calculations support
optdepends = plumed-mpi: enhanced sampling support
provides = cp2k
conflicts = cp2k-bin
conflicts = cp2k-git
conflicts = cp2k-data
source = cp2k-8.1.0.tar.gz::https://github.com/cp2k/cp2k/archive/v8.1.0.tar.gz
source = git+https://github.com/cp2k/dbcsr.git#tag=v2.1.0
source = basic.psmp
source = cuda_plumed.psmp
source = cuda.psmp
source = plumed.psmp
sha256sums = 1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756
sha256sums = SKIP
sha256sums = 8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec
sha256sums = e37f65b984f7ff374349dc3662b42fea15a6ae11b7843184b2a0c89d9d077c96
sha256sums = 0c7eb8b6f6b724d28b7248e112c20dd9de70bdba06b2774bd1f23c87f03d6e7c
sha256sums = 6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0
pkgname = cp2k
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