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| -rw-r--r-- | .SRCINFO | 21 | ||||
| -rw-r--r-- | PKGBUILD | 91 |
2 files changed, 112 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..3f56874c593a --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,21 @@ +pkgbase = gromacs + pkgdesc = A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. + pkgver = 5.0.5 + pkgrel = 1 + url = http://www.gromacs.org/ + arch = i686 + arch = x86_64 + license = GPL + makedepends = cmake + depends = fftw + depends = lesstif + depends = perl + depends = libxml2 + depends = libsm + depends = libx11 + options = !libtool + source = ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0.5.tar.gz + sha1sums = 990a93d62964eb80d310e713790795a36681eacf + +pkgname = gromacs + diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..8ec889b356ff --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,91 @@ +# $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=5.0.5 +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=("GPL") +arch=('i686' 'x86_64') +depends=('fftw' 'lesstif' 'perl' 'libxml2' 'libsm' 'libx11') +makedepends=('cmake') +options=('!libtool') +source=(ftp://ftp.gromacs.org/pub/gromacs/${pkgname}-${pkgver}.tar.gz) +sha1sums=('990a93d62964eb80d310e713790795a36681eacf') + +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 \ + -DGMX_OPENMP=ON \ + -DCMAKE_INSTALL_LIBDIR=lib \ + -DGMX_DOUBLE=ON \ + -DGMX_SIMD=AVX_256 \ + -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_OPENMP=ON \ + -DGMX_SIMD=AVX_256 \ + -DREGRESSIONTEST_DOWNLOAD=ON \ + -DCMAKE_INSTALL_LIBDIR=lib + make +} + +check () { + ######################################## + # Currently tests fail. This is the # + # reason they are commented out. # + # Still no problems detected so far. # + ######################################## + msg2 "Testing double precision compilation" + cd ${srcdir}/double +# make test + msg2 "Testing single precision compilation" + cd ${srcdir}/single +# make test +} + +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 +} |