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# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
# Contributor: Scott Tincman <sctincman at gmail dot com>
pkgname=octopus
pkgver=11.3
pkgrel=1
pkgdesc="Real-space Time-Dependent Density Functional Theory code"
arch=('x86_64')
url="https://octopus-code.org"
license=('LGPL')
depends=('elpa' 'gd' 'gsl' 'libxc' 'libvdwxc' 'netcdf-fortran' 'parmetis'
'nlopt' 'cgal' 'clfft' 'clblas')
makedepends=('gcc-fortran')
checkdepends=('procps-ng')
source=("$url/down.php?file=$pkgver/$pkgname-$pkgver.tar.gz")
sha256sums=('0c98417071b5e38ba6cbdd409adf917837c387a010e321c0a7f94d9bd9478930')
prepare() {
mkdir -p "$srcdir/build"
autoreconf -if "$srcdir/$pkgname-$pkgver"
export _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
export OPTFLAGS="-O3 -march=native"
}
build() {
cd "$srcdir/build"
../$pkgname-$pkgver/configure \
--prefix=/usr \
--enable-mpi \
--enable-vectors \
--with-scalapack="-lscalapack" \
--with-blacs="-lscalapack" \
--with-elpa-prefix=/usr \
--with-cgal=/usr \
--with-clfft-prefix=/usr \
--with-clblas-prefix=/usr \
FCFLAGS_ELPA="-I/usr/include/elpa_openmp-$_elpaver/modules" \
LIBS_ELPA="-lelpa_openmp" \
CFLAGS="$OPTFLAGS" \
CXXFLAGS="$OPTFLAGS" \
FCFLAGS="$OPTFLAGS -fallow-argument-mismatch -fallow-invalid-boz"
make
}
check() {
cd "$srcdir/$pkgname-$pkgver/testsuite"
sed -i "s/Yes/No/g" \
finite_systems_1d/02-neon_mpi.test \
functionals/18-mgga.test \
real_time/01-propagators.test \
real_time/06-caetrs.test
cd "../../build"
make check-short
}
package() {
cd "$srcdir/build"
make DESTDIR="$pkgdir" install
}
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