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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs
pkgver=2016.3
pkgrel=2
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=('lapack' 'zlib' 'libx11')
optdepends=('cuda: Nvidia GPU support'
'openmotif: needed for gmx view'
'perl: needed for demux.pl and xplor2gmx.pl'
'opencl-mesa: OpenCL support for AMD GPU'
'opencl-nvidia: OpenCL support for Nvidia GPU')
makedepends=('cmake' 'libxml2' 'hwloc' 'gcc5')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/${pkgname}-${pkgver}.tar.gz)
sha1sums=('1ae1ea922b94c74f43ee066e3ea64bafa1c6c3b6')
#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 an AVX2 capable CPU, you will #
# not have AVX2 binaries unless you set -march to #
# 'native', your respective architecture flag: #
# https://gcc.gnu.org/onlinedocs/gcc-5.3.0/gcc/x86-Options.html#x86-Options #
# or just include '-mavx2' to the default compiler#
# flags 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
}
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