updpkg: 7.2.0

3 files changed, 40 insertions, 34 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 5163dd4a742a..83d09e798cb2 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,21 +1,24 @@
 pkgbase = nwchem
 	pkgdesc = Ab initio computational chemistry software package
-	pkgver = 7.0.2
-	pkgrel = 2
+	pkgver = 7.2.0
+	pkgrel = 1
 	url = https://nwchemgit.github.io
 	install = nwchem.install
 	arch = x86_64
+	arch = aarch64
 	license = ECL
 	makedepends = gcc-fortran
+	makedepends = tcsh
+	makedepends = bc
+	makedepends = inetutils
 	depends = python
 	depends = scalapack
 	depends = libxcrypt
-	source = nwchem-7.0.2.tar.gz::https://github.com/nwchemgit/nwchem/archive/v7.0.2-release.tar.gz
+	source = nwchem-7.2.0.tar.gz::https://github.com/nwchemgit/nwchem/archive/v7.2.0-release.tar.gz
 	source = config.sh
 	source = nwchemrc
-	sha256sums = d63cf8c6e9df591ae8b542175999c16219757cc75fb6a528c06e7590a7f63271
-	sha256sums = 69e7d586d3b8df5609a955ae5a062bc8149870ccf0979ae1774d189c937bf86c
+	sha256sums = 321c57a1994fd12546cb0d5f86c3bd8bd305d4420a9d7d416f3d765c428cdae4
+	sha256sums = f4854dd5ff4be5c1103c6dd8c403a080f519220926edfb17154e658e34fea584
 	sha256sums = d63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f
 
 pkgname = nwchem
-
diff --git a/PKGBUILD b/PKGBUILD
index 9949d9cfaa10..a0fb553d485f 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -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"
 }
diff --git a/config.sh b/config.sh
index 39ae2db26ffc..f3f2f38623c0 100644
--- a/config.sh
+++ b/config.sh
@@ -8,6 +8,7 @@ export FC=gfortran
 export F77=gfortran
 
 export USE_MPI=yes
+export FORCE_MPI_ENV=yes
 export MPI_LOC=/usr
 export MPI_LIB=$MPI_LOC/lib/openmpi
 export MPI_INCLUDE=$MPI_LOC/include
@@ -38,7 +39,7 @@ export NWCHEM_TOP=$(pwd)
 
 export USE_PYTHONCONFIG=y
 export PYTHONHOME=/usr
-export PYTHONVERSION=3.9
+export PYTHONVERSION=3.10
 export PYTHONLIBTYPE=so
 
 export LARGE_FILES=TRUE