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# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
pkgname=dftbplus
pkgver=21.2
pkgrel=1
pkgdesc='A quantum mechanical simulation software package based on the DFTB method'
arch=('x86_64')
url='https://www.dftbplus.org'
license=('LGPL3' 'GPL3')
depends=('scalapack' 'python-numpy')
makedepends=('gcc-fortran' 'cmake' 'wget' 'git')
source=("https://github.com/dftbplus/dftbplus/releases/download/$pkgver/$pkgname-$pkgver.tar.xz"
"https://www.dftb.org/fileadmin/DFTB/public/slako-unpacked.tar.xz")
sha256sums=('fbeb0e0ea93ab4dc4450f298ec712d2cf991f19f621badf57dae05f0e43b5906'
'026d58b96027f4cbcc9eb5fef462ec43e2cfffdc8fe385362b3726c07f1e2797')
prepare() {
cd "$srcdir/$pkgname-$pkgver/utils"
yes | python get_opt_externals ALL
mkdir -p "$srcdir/build"
}
build() {
cd "$srcdir/build"
cmake ../$pkgname-$pkgver \
-DCMAKE_INSTALL_PREFIX=/usr \
-DINSTALL_INCLUDE_FILES=ON \
-DINSTALL_INCLUDEDIR=/usr/include \
-DINSTALL_MODULEDIR=/usr/lib \
-DBUILD_SHARED_LIBS=ON \
-DSCALAPACK_LIBRARY='-lscalapack' \
-DWITH_MPI=ON \
-DWITH_OMP=ON \
-DWITH_POISSON=ON \
-DWITH_MBD=ON
make
}
check() {
cd "$srcdir/build"
make test
}
package() {
cd "$srcdir/build"
make DESTDIR="$pkgdir" install
install -dm755 "$pkgdir/usr/share/dftbplus/slako"
cp -r "$srcdir/slako" "$pkgdir/usr/share/dftbplus/slako"
chmod -R 755 "$pkgdir/usr/share/dftbplus/slako"
}
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