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| author | a.kudelin | 2019-07-28 23:53:18 +0300 |
|---|---|---|
| committer | a.kudelin | 2019-07-28 23:53:18 +0300 |
| commit | 2a9e5cb90d02d124ae32c9af79f93589e6cf39a4 (patch) | |
| tree | 2e0f8f2ec5b519cb7b2b6d9c881c97ad8a123fda | |
| download | aur-2a9e5cb90d02d124ae32c9af79f93589e6cf39a4.tar.gz | |
Initial commit
| -rw-r--r-- | .SRCINFO | 19 | ||||
| -rw-r--r-- | PKGBUILD | 49 |
2 files changed, 68 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..24304dc61588 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,19 @@ +pkgbase = dalton + pkgdesc = A tool for a wide range of molecular properties at different levels of theory + pkgver = 2018.2 + pkgrel = 1 + url = https://daltonprogram.org + arch = x86_64 + license = LGPL2.1 + makedepends = git + makedepends = cmake + makedepends = sed + makedepends = awk + makedepends = python + depends = scalapack + conflicts = dalton-git + source = git+https://gitlab.com/dalton/dalton.git#branch=release/2018 + sha256sums = SKIP + +pkgname = dalton + diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..8940f870ed32 --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,49 @@ +# Maintainer: Anton Kudelin <kudelin at protonmail dot com> + +pkgname=dalton +pkgver=2018.2 +_branch=2018 +pkgrel=1 +pkgdesc="A tool for a wide range of molecular properties at different levels of theory" +arch=("x86_64") +url="https://daltonprogram.org" +license=('LGPL2.1') +depends=('scalapack') +makedepends=('git' 'cmake' 'sed' 'awk' 'python') +conflicts=("$pkgname-git") +source=("git+https://gitlab.com/dalton/$pkgname.git#branch=release/$_branch") +sha256sums=('SKIP') + +pkgver() { + cd $pkgname + cat VERSION | sed 's/Dalton*//' | awk '{print $1}' +} + +prepare() { + cd $pkgname + git submodule update --init --recursive + mkdir $srcdir/$pkgname/bld + _mpi_flags=$( mpifort -show | sed 's/.*-L/-L/' ) +} + +build() { + cd $pkgname/bld + cmake .. \ + -DCMAKE_INSTALL_PREFIX=/usr/lib \ + -DCMAKE_EXE_LINKER_FLAGS="$_mpi_flags" \ + -DENABLE_PCMSOLVER=ON \ + -DENABLE_OPENMP=ON \ + -DENABLE_MPI=ON \ + -DENABLE_SCALAPACK=ON \ + -DBLACS_IMPLEMENTATION=openmpi \ + + + make +} + +package() { + cd $pkgname/bld + make DESTDIR=$pkgdir install + install -dm755 $pkgdir/usr/bin + ln -sf $pkgdir/usr/lib/$pkgname/$pkgname $pkgdir/usr/bin +} |