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pkgbase = cp2k
pkgdesc = A quantum chemistry and solid state physics software package
pkgver = 8.2.0
pkgrel = 1
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>=5.0.0
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-8.2.0.tar.gz::https://github.com/cp2k/cp2k/archive/v8.2.0.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 = d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2
sha256sums = SKIP
sha256sums = 9f573a24af68a89676cdc51dfdc8edfd55ed87ab189f4ebf632b2ca4552bfb1b
sha256sums = b54c9f1eb1cf968aa672e771f9f56770acc40d5a26ba0f1e58b20d6ab1797eb1
sha256sums = 504df2b2ab5415ac56807933ae499f2ed0cfdbac9eb8f0a2440387f1f2411911
sha256sums = ea915cb5d50a4aa86695679ccd46d7aa56f8ff8c81a862403b3e1a89ca2b4a90
pkgname = cp2k
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