diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 25 |
1 files changed, 19 insertions, 6 deletions
@@ -1,28 +1,30 @@ -# Maintainter: Anton Kudelin <kudelin at protonmail dot com> +# Maintainer: Anton Kudelin <kudelin at protonmail dot com> # Contributor: Scott Tincman <sctincman at gmail dot com> pkgname=nwchem pkgver=7.0.0 -pkgrel=1 +pkgrel=2 pkgdesc="Ab initio computational chemistry software package" arch=('x86_64') -url="http://www.nwchem-sw.org/index.php/Main_Page" +url="https://nwchemgit.github.io" license=('ECL') depends=('python' 'scalapack') makedepends=('gcc-fortran') optdepends=() install=nwchem.install -source=("https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz" +source=("$pkgname-$pkgver.tar.gz::https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz" "config.sh" "nwchemrc") sha256sums=('dc03194513a6d2deecde6e80135b68419dca35483c9ecb45e35c5a028e27b15f' - 'ae97d6dbdc2c11802b8699564ad433c4b8aef67263bbd8f4d64a549debd3b1da' + '2e67032fd6175df26b9cfe543cea96befe90f6315846b6e92e231fdaf461f667' 'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f') prepare(){ + cd "$srcdir/$pkgname-$pkgver-release/src" + # Fix CUDA sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' \ - "$srcdir/$pkgname-$pkgver-release/src/config/makefile.h" + config/makefile.h } build() { @@ -33,6 +35,17 @@ build() { 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() { |