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