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# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
# Contributor: Scott Tincman <sctincman at gmail dot com>
pkgname=nwchem
pkgver=7.0.0
pkgrel=3
pkgdesc="Ab initio computational chemistry software package"
arch=('x86_64')
url="https://nwchemgit.github.io"
license=('ECL')
depends=('python' 'scalapack' 'libxcrypt')
makedepends=('gcc-fortran')
install=nwchem.install
source=("$pkgname-$pkgver.tar.gz::https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz"
"config.sh"
"nwchemrc")
sha256sums=('dc03194513a6d2deecde6e80135b68419dca35483c9ecb45e35c5a028e27b15f'
'2e67032fd6175df26b9cfe543cea96befe90f6315846b6e92e231fdaf461f667'
'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f')
prepare(){
cd "$srcdir/$pkgname-$pkgver-release/src"
# Fix CUDA
sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' \
config/makefile.h
}
build() {
cd "$srcdir/$pkgname-$pkgver-release"
source "$srcdir/config.sh"
cd src
make nwchem_config
make 64_to_32
make
../contrib/getmem.nwchem
cd util
make version
make
cd ..
make link
}
check() {
cd "$srcdir/$pkgname-$pkgver-release/QA"
_corenumber=$( grep -c ^processor /proc/cpuinfo )
bash doqmtests.mpi 4 fast
}
package() {
cd "$srcdir/$pkgname-$pkgver-release"
export TARGET=LINUX64
install -d -m 755 "$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/$pkgname/libraryps"
install -m 755 "bin/${TARGET}/$pkgname" "$pkgdir/usr/bin"
cp -r src/basis/libraries "$pkgdir/usr/share/$pkgname"
cp -r src/data "$pkgdir/usr/share/$pkgname"
cp -r 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 LICENSE.TXT "$pkgdir/usr/share/licenses/$pkgname"
}
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