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# Maintainter: Anton Kudelin <kudelin at protonmail dot com>
# Contributor: Scott Tincman <sctincman at gmail dot com>
pkgname=nwchem
pkgver=6.8.1
pkgrel=4
pkgdesc="Ab initio computational chemistry software package"
arch=('x86_64')
url="http://www.nwchem-sw.org/index.php/Main_Page"
license=('ECL')
depends=('python2' 'scalapack')
makedepends=('gcc-fortran')
optdepends=()
install=nwchem.install
source=("https://github.com/nwchemgit/$pkgname/archive/$pkgver-release.tar.gz"
"config.sh"
"nwchemrc")
sha256sums=('ea3cf029d578729fe61041dcb63fa8d5a2d012b662c4f026d1fa22ef10401bf5'
'd0af34392385eaecf9dd08b9b49b9a0fbbed65c4c7945da5915293f620e9a08c'
'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f')
prepare(){
mv $srcdir/$pkgname-$pkgver* $srcdir/$pkgname-$pkgver
# Fix CUDA
sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' $srcdir/$pkgname-$pkgver/src/config/makefile.h
}
build() {
cd $srcdir/$pkgname-$pkgver
source $srcdir/config.sh
cd src
make nwchem_config
make 64_to_32
make
../contrib/getmem.nwchem
}
package() {
cd $srcdir/$pkgname-$pkgver
export TARGET=LINUX64
install -d -m 755 $pkgdir/usr/bin
install -d -m 755 $pkgdir/usr/share/$pkgname/
install -d -m 755 $pkgdir/etc/skel/
install -d -m 755 $pkgdir/usr/share/licenses/$pkgname
install -d -m 755 $pkgdir/usr/share/$pkgname/libraryps
install -m 755 $srcdir/$pkgname-$pkgver/bin/${TARGET}/$pkgname $pkgdir/usr/bin/
cp -r $srcdir/$pkgname-$pkgver/src/basis/libraries $pkgdir/usr/share/$pkgname/
cp -r $srcdir/$pkgname-$pkgver/src/data $pkgdir/usr/share/$pkgname/
cp -r $srcdir/$pkgname-$pkgver/src/nwpw/libraryps/{development_psps,HGH_LDA,library1,library2,ofpw_default,paw_default,pspw_default,pspw_new,pspw_old,Spin_Orbit,TETER,TM} $pkgdir/usr/share/$pkgname/libraryps
chmod -R go=rX $pkgdir/usr/share/$pkgname/
chmod -R u=wrX $pkgdir/usr/share/$pkgname/
install -m 644 $srcdir/nwchemrc $pkgdir/etc/skel/.nwchemrc
install -m 0644 $srcdir/$pkgname-$pkgver/LICENSE.TXT $pkgdir/usr/share/licenses/$pkgname/
}
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