Updated to 6.6

2 files changed, 45 insertions, 32 deletions

diff --git a/.SRCINFO b/.SRCINFO
index d259d015036b..f91573e08726 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,22 +1,17 @@
 pkgbase = quantum-espresso
-	pkgdesc = Computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
-	pkgver = 6.5
+	pkgdesc = A suite of codes for electronic-structure calculations and modeling
+	pkgver = 6.6
 	pkgrel = 1
-	url = http://www.quantum-espresso.org
+	url = https://www.quantum-espresso.org/
 	arch = x86_64
-	license = GPL
-	depends = gcc-fortran
-	depends = zlib
-	depends = openmpi
-	depends = lapack
-	depends = numactl
-	depends = blas
+	license = GPL2
+	checkdepends = python
+	makedepends = gcc-fortran
+	depends = libxc
+	depends = elpa
 	depends = fftw
-	noextract = fox.tgz
-	source = https://gitlab.com/QEF/q-e/-/archive/qe-6.5/q-e-qe-6.5.tar.gz
-	source = https://gitlab.com/QEF/q-e/uploads/edd91febdd3916ce1d527ea00f0a05f0/fox.tgz
-	md5sums = 1af03e99261b1ae113a9ba94faacc5de
-	md5sums = 3e4765d44ad77f65ed70c9c2992c0b84
+	source = https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2
+	sha256sums = 20384d86e963950c446e7f5b4703f84db755a8e630a7ad6a53b567b74f324b02
 
 pkgname = quantum-espresso
 
diff --git a/PKGBUILD b/PKGBUILD
index 0e37312b57c2..aa1fad61c36c 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -1,26 +1,44 @@
+# Maintainer: Anton Kudelin <kudelin at protonmail dot com>
+
 pkgname=quantum-espresso
-pkgver=6.5
+pkgver=6.6
 pkgrel=1
-pkgdesc="Computer codes for electronic-structure calculations and materials modeling
-at the nanoscale. It is based on density-functional theory, plane waves, and
-pseudopotentials."
+pkgdesc="A suite of codes for electronic-structure calculations and modeling"
 arch=("x86_64")
-url="http://www.quantum-espresso.org"
-license=('GPL')
-depends=(gcc-fortran zlib openmpi lapack numactl blas fftw)
-source=("https://gitlab.com/QEF/q-e/-/archive/qe-$pkgver/q-e-qe-$pkgver.tar.gz"
-	"https://gitlab.com/QEF/q-e/uploads/edd91febdd3916ce1d527ea00f0a05f0/fox.tgz")
-noextract=("fox.tgz")
-md5sums=('1af03e99261b1ae113a9ba94faacc5de' '3e4765d44ad77f65ed70c9c2992c0b84')
+url="https://www.quantum-espresso.org/"
+license=('GPL2')
+depends=('libxc' 'elpa' 'fftw')
+makedepends=('gcc-fortran')
+checkdepends=('python')
+source=("https://gitlab.com/QEF/q-e/-/archive/qe-$pkgver/q-e-qe-$pkgver.tar.bz2")
+sha256sums=('20384d86e963950c446e7f5b4703f84db755a8e630a7ad6a53b567b74f324b02')
+
+prepare() {
+  export _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
+  mv "$srcdir/q-e-qe-$pkgver" "$srcdir/$pkgname-$pkgver"
+}
 
 build() {
-	cd "$srcdir/q-e-qe-$pkgver"
-	cp "$srcdir/fox.tgz" "$srcdir/q-e-qe-$pkgver/archive"
-	FFLAGS="-ffree-line-length-none" ./configure --prefix="$pkgdir/usr"
-	make all
+  cd "$srcdir/$pkgname-$pkgver"
+  ./configure --enable-openmp \
+              --with-libxc \
+              --with-elpa-version=2019 \
+              --with-elpa-include=/usr/include/elpa_openmp-$_elpaver/modules \
+              --with-elpa-lib="-lelpa_openmp" \
+              BLAS_LIBS='-lblas' \
+              LAPACK_LIBS='-llapack' \
+              SCALAPACK_LIBS='-lscalapack' \
+              FFT_LIBS='-lfftw3 -lfftw3_threads'
+  make all MANUAL_DFLAGS='-D__FFTW3' LD_LIBS='-lgomp'
+  make -j1 epw MANUAL_DFLAGS='-D__FFTW3' LD_LIBS='-lgomp'
+}
+
+check() {
+  cd "$srcdir/$pkgname-$pkgver/test-suite"
+  make run-tests-pw-serial OMP_NUM_THREADS=4
 }
 
 package() {
-	cd "$srcdir/q-e-qe-$pkgver"
-	make install
+  cd "$srcdir/$pkgname-$pkgver"
+  make PREFIX="$pkgdir/usr" install
 }