# Maintainer: Evgeniy "arcanis" Alekseev pkgname=quantum-espresso-gpu pkgver=216 _qever=5.0.2 pkgrel=1 pkgdesc="Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Version with GPU acceleration" arch=('any') url="http://qe-forge.org/gf/project/q-e-gpu/" license=('GPLv2') makedepends=('gcc-fortran' 'blas' 'lapack' 'fftw' 'cuda') depends=('quantum-espresso') source=(http://qe-forge.org/gf/download/frsrelease/135/453/QE-GPU-r${pkgver}.tar.gz http://qe-forge.org/gf/download/frsrelease/116/403/espresso-${_qever}.tar.gz http://qe-forge.org/gf/download/frsrelease/142/452/QE-5.0.2_GPU-r${pkgver}.patch) md5sums=('8fdff7841ed54c6ff1a5f501d2b0ca8f' 'd8b0d7ac3ddbfe0a656ec1501a2a4688' 'fc74bc210db6c2d88fd8a5f444aab447') build() { cd ${srcdir}/espresso-${_qever} ./configure make all if [ -d ${srcdir}/espresso-${_qever}/GPU ]; then rm -rf ${srcdir}/espresso-${_qever}/GPU fi mv ${srcdir}/GPU ${srcdir}/espresso-${_qever}/GPU cd ${srcdir}/espresso-${_qever}/GPU ./configure --enable-cuda --with-gpu-arch=35 --with-cuda-dir=/opt/cuda \ --enable-magma --enable-parallel cd ${srcdir}/espresso-${_qever}/ sed -i "s/python/python2/g" Makefile.gpu make -f Makefile.gpu all-gpu } package() { msg "done" }