Updated to 4.1

2 files changed, 53 insertions, 31 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 3199e2b2abbb..dde38a6c7365 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,17 +1,17 @@
 pkgbase = siesta
 	pkgdesc = A first-principles materials simulation code using DFT
-	pkgver = 4.0.2
-	pkgrel = 2
-	url = https://departments.icmab.es/leem/siesta
+	pkgver = 4.1
+	pkgrel = 1
+	url = www.uam.es/siesta
 	arch = x86_64
 	license = GPL
-	makedepends = sed
 	makedepends = gcc-fortran
-	depends = scalapack
+	depends = elpa
+	depends = metis
 	depends = fftw
 	depends = python
-	source = https://launchpad.net/siesta/4.0/4.0.2/+download/siesta-4.0.2.tar.gz
-	sha256sums = bafbda19358f0c1dd39bb1253c92ee548791a1c0f648977051d2657216874f7e
+	source = https://gitlab.com/siesta-project/siesta/-/archive/rel-4.1/siesta-rel-4.1.tar.bz2
+	sha256sums = 07d724a143b245e7c79dc996b5bf13936497444827a91653249b4775fc1fdcf0
 
 pkgname = siesta
 
diff --git a/PKGBUILD b/PKGBUILD
index a2c0cec1ecc0..aa092cdf02e8 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,36 +1,58 @@
 # Maintainer: Anton Kudelin <kudelin at protonmail dot com>
 
 pkgname=siesta
-pkgver=4.0.2
-pkgrel=2
+pkgver=4.1
+pkgrel=1
 pkgdesc="A first-principles materials simulation code using DFT"
 arch=("x86_64")
-url="https://departments.icmab.es/leem/siesta"
+url="www.uam.es/siesta"
 license=('GPL')
-depends=('scalapack' 'fftw' 'python')
-makedepends=('sed' 'gcc-fortran')
-source=("https://launchpad.net/$pkgname/4.0/$pkgver/+download/$pkgname-$pkgver.tar.gz")
-sha256sums=('bafbda19358f0c1dd39bb1253c92ee548791a1c0f648977051d2657216874f7e')
+depends=('elpa' 'metis' 'fftw' 'python')
+makedepends=('gcc-fortran')
+source=("https://gitlab.com/siesta-project/siesta/-/archive/rel-$pkgver/$pkgname-rel-$pkgver.tar.bz2")
+sha256sums=('07d724a143b245e7c79dc996b5bf13936497444827a91653249b4775fc1fdcf0')
+
+prepare() {  
+  # Whereas the configure script was removed from the distribution,
+  # one is required to adjust arch.make to set up building environment.
+  cd $pkgname-rel-$pkgver/Obj
+  cp DOCUMENTED-TEMPLATE.make arch.make
+  sed -i '/CC =/c CC = mpicc' arch.make
+  sed -i '/FC =/c FC = mpifort' arch.make
+  sed -i '/FFLAGS =/c FFLAGS = -O3 -fPIC -ftree-vectorize -march=native -fopenmp' arch.make
+  sed -i 's/unknown/archlinux/g' arch.make
+  sed -i 's/COMP_LIBS =/#COMP_LIBS =/' arch.make
+  sed -i 's/$(COMP_LIBS)/$(COMP_LIBS) -lgomp/g' arch.make
+  export MPI_INTERFACE="libmpi_f90.a"
+  export MPI_INCLUDE=.
+  export COMP_LIBS="-lelpa_openmp -lmetis"
+  export SCALAPACK_LIBS="-lscalapack"
+  export FFTW_ROOT="/usr"
+  
+  # Fixing libraries
+  cd ../Util
+  sed -i 's/ make/ make -j1 LDFLAGS="-lgomp"/g' build_all.sh
+  sed -i 's/$@/$@ $(LDFLAGS)/g' Optimizer/Makefile
+  
+  # Handling ELPA
+  _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
+}
 
 build() {
-    cd $pkgname-$pkgver/Obj
-    ../Src/obj_setup.sh
-    ../Src/configure \
-                    --prefix=/usr \
-                    --enable-mpi \
-                    --with-lapack="-llapack" \
-                    FCFLAGS="$FCFLAGS"
-    make -j1
-    cd ../Util
-    sed -i "s/ make/ make -j1/g" build_all.sh
-    ./build_all.sh
+  cd $pkgname-rel-$pkgver/Obj
+  ../Src/obj_setup.sh
+  make FPPFLAGS="-DMPI -DSIESTA__METIS -DSIESTA__ELPA -I/usr/include/elpa_openmp-$_elpaver/modules"
+  cp siestaxc.mod ../Src
+  cd ../Util
+  ./build_all.sh
+  rm ../Src/siestaxc.mod
 }
 
 package() {
-    cd $pkgname-$pkgver
-    install -dm755 $pkgdir/opt/siesta/bin
-    install -dm755 $pkgdir/usr/{bin,share/siesta}
-    find ./Util -type f ! -name "*.sh" -executable -exec install -m755 {} "$pkgdir/opt/siesta/bin" ";"
-    install -m755 ./Obj/siesta $pkgdir/opt/siesta/bin
-    ln -sf $pkgdir/opt/siesta/bin/siesta $pkgdir/usr/bin
+  cd $pkgname-rel-$pkgver
+  install -dm755 $pkgdir/opt/siesta
+  install -dm755 $pkgdir/usr/bin
+  find ./Util -type f ! -name "*.sh" -executable -exec install -m755 {} "$pkgdir/opt/siesta" ";"
+  install -m755 ./Obj/siesta $pkgdir/opt/siesta
+  ln -sf $pkgdir/opt/siesta/siesta $pkgdir/usr/bin
 }