diff options
Diffstat (limited to 'PKGBUILD')
-rw-r--r-- | PKGBUILD | 56 |
1 files changed, 29 insertions, 27 deletions
@@ -1,65 +1,67 @@ -# Maintainer: Anton Kudelin <kudelin at protonmail dot com> +# Maintainer: Anton Kudelin <kudelin at proton dot me> # Contributor: Scott Tincman <sctincman at gmail dot com> pkgname=nwchem -pkgver=7.0.2 -pkgrel=2 +pkgver=7.2.0 +pkgrel=1 pkgdesc="Ab initio computational chemistry software package" -arch=('x86_64') +arch=('x86_64' 'aarch64') url="https://nwchemgit.github.io" license=('ECL') depends=('python' 'scalapack' 'libxcrypt') -makedepends=('gcc-fortran') +makedepends=('gcc-fortran' 'tcsh' 'bc' 'inetutils') install=nwchem.install source=("$pkgname-$pkgver.tar.gz::https://github.com/nwchemgit/nwchem/archive/v$pkgver-release.tar.gz" "config.sh" "nwchemrc") -sha256sums=('d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271' - '69e7d586d3b8df5609a955ae5a062bc8149870ccf0979ae1774d189c937bf86c' +sha256sums=('321c57a1994fd12546cb0d5f86c3bd8bd305d4420a9d7d416f3d765c428cdae4' + 'f4854dd5ff4be5c1103c6dd8c403a080f519220926edfb17154e658e34fea584' 'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f') -prepare(){ +prepare() { cd "$srcdir/$pkgname-$pkgver-release/src" - + # Fix CUDA sed -i 's/$(CUDA_FLAGS)/$(CUDA_FLAGS) --compiler-options -fPIC/g' \ - config/makefile.h + config/makefile.h } build() { cd "$srcdir/$pkgname-$pkgver-release" source "$srcdir/config.sh" + cd src make nwchem_config - make 64_to_32 - make + make 64_to_32 > /dev/null + make > /dev/null ../contrib/getmem.nwchem + cd util make version make + cd .. make link } -check() { - cd "$srcdir/$pkgname-$pkgver-release/QA" - bash doafewqmtests.mpi 4 -} - package() { - cd "$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" "$pkgdir/usr/bin" + cd "$srcdir/$pkgname-$pkgver-release" + install -dm755 "$pkgdir/usr/bin" + install -dm755 "$pkgdir/usr/share/$pkgname" + install -dm755 "$pkgdir/etc/skel" + install -dm755 "$pkgdir/usr/share/licenses/$pkgname" + install -dm755 "$pkgdir/usr/share/$pkgname/libraryps" + install -m755 "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/$pkgname/libraryps" + cp -r src/nwpw/libraryps/{development_psps,HGH_LDA,library1,library2,ofpw_default,paw_default,pspw_default,pspw_new,pspw_old,Spin_Orbit,TETER,TM} \ + "$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/$pkgname" + + install -m644 "$srcdir/nwchemrc" "$pkgdir/etc/skel/.nwchemrc" + install -m0644 LICENSE.TXT "$pkgdir/usr/share/licenses/$pkgname" } |