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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
# Contributor: Eduardo Martins Lopes "duca" <edumlopes@gmail.com>
# Contributor: Abhishek Dasgupta <abhidg@gmail.com>
# Contributor: Ricardo <rikardo.horo@gmail.com>

pkgname=gromacs
pkgver=2016
pkgrel=1
pkgdesc='A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.'
url='http://www.gromacs.org/'
license=("LGPL")
arch=('i686' 'x86_64')
depends=('blas' 'lapack' 'cblas' 'zlib' 'hwloc' 'libx11' 'gcc5')
makedepends=('cmake')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/${pkgname}-${pkgver}.tar.gz)
sha1sums=('2dcbb922acce6df74f0b381f80989a4da63cd0ce')

#With gcc5 currently there are less errors in the tests
# also the compilation is possible in cuda capable machines
export CC=gcc-5
export CXX=g++-5


build() {
  mkdir -p ${srcdir}/{single,double}

  ###### CMAKE OPTIONS DISABLE BY DEFAULT ###########
  # If you are using a haswell CPU, you will have   #
  # problems compiling with AVX2 support unless you #
  # modify march=native in the /etc/makepkg.conf:   #
  # https://wiki.archlinux.org/index.php/Makepkg#Architecture.2C_compile_flagsAdd #
  ###################################################
  msg2 "Building the double precision files"
  cd ${srcdir}/double	
  cmake ../${pkgname}-${pkgver}/ \
        -DCMAKE_INSTALL_PREFIX=/usr \
        -DBUILD_SHARED_LIBS=ON \
        -DGMX_X11=ON \
        -DCMAKE_INSTALL_LIBDIR=lib \
        -DGMX_DOUBLE=ON \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DREGRESSIONTEST_DOWNLOAD=ON \
        -DGMX_LIBS_SUFFIX=_d
  make

  msg2 "Building the single precision files"
  cd ${srcdir}/single
  cmake ../${pkgname}-${pkgver}/ \
        -DCMAKE_INSTALL_PREFIX=/usr/ \
        -DBUILD_SHARED_LIBS=ON \
        -DGMX_X11=ON \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DREGRESSIONTEST_DOWNLOAD=ON \
        -DCMAKE_INSTALL_LIBDIR=lib
  make
}

check () {
  msg2 "Testing double precision compilation"
  cd ${srcdir}/double
  make check
  msg2 "Testing single precision compilation"
  cd ${srcdir}/single
  make check
}

package() {

  msg2 "Making the single precision executables"
  cd ${srcdir}/single
  make  DESTDIR=${pkgdir} install

  # Cleaning up, kept the csh completion at default location
  msg2 "Making the double precision executables"
  cd ${srcdir}/double
  make DESTDIR=${pkgdir} install

  # installing completions in correct location and environment setup script
  msg2 "Installing completion and environment setup script"
  mkdir -p ${pkgdir}/etc/profile.d/
  mkdir -p ${pkgdir}/usr/share/bash-completion/completions
  install -D -m755 ${srcdir}/${pkgname}-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"
  mv ${pkgdir}/usr/bin/GMXRC.* ${pkgdir}/etc/profile.d/
  sed "s:/usr/bin:/etc/profile.d:" ${pkgdir}/usr/bin/GMXRC > ${pkgdir}/etc/profile.d/GMXRC
  chmod 755 ${pkgdir}/etc/profile.d/GMXRC
  rm -f ${pkgdir}/usr/bin/completion.*
  rm -f ${pkgdir}/usr/bin/GMXRC
}