diff options
-rw-r--r-- | .SRCINFO | 23 | ||||
-rw-r--r-- | GMXRC.bash.cmakein.patch | 14 | ||||
-rw-r--r-- | PKGBUILD | 77 |
3 files changed, 114 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..51a1b71749c9 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,23 @@ +pkgbase = gromacs-4.6-complete + pkgdesc = GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. + pkgver = 4.6.7 + pkgrel = 3 + url = http://www.gromacs.org/ + arch = i686 + arch = x86_64 + license = GPL + depends = fftw + depends = lesstif + depends = perl + depends = libxml2 + depends = libsm + depends = libx11 + depends = doxygen + options = !libtool + source = ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz + source = GMXRC.bash.cmakein.patch + sha1sums = 923ed238963027201c329ff34dbef414fe68f4e9 + sha1sums = 014b2cbfa13db9b495c88f653805c330747117dc + +pkgname = gromacs-4.6-complete + diff --git a/GMXRC.bash.cmakein.patch b/GMXRC.bash.cmakein.patch new file mode 100644 index 000000000000..f0408d787a2e --- /dev/null +++ b/GMXRC.bash.cmakein.patch @@ -0,0 +1,14 @@ +--- GMXRC.bash.cmakein 2013-11-08 13:09:33.000000000 +0200 ++++ GMXRC.bash.cmakein.patch 2015-02-20 12:48:10.770670309 +0200 +@@ -4,6 +4,11 @@ + # This is not 100% necessary, but very useful when we + # repeatedly switch between gmx versions in a shell. + ++#Patch to avoid problems when gromacs is installed using /usr/ as root ++if [ "$GMXLDLIB" == "/usr/lib" ]; then export GMXLDLIB=""; fi ++if [ "$GMXBIN" == "/usr/bin" ]; then export GMXBIN=""; fi ++if [ "$GMXMAN" == "/usr/share/man" ]; then export GMXMAN=""; fi ++ + # First remove gromacs part of ld_library_path + tmppath="" + for i in `echo $LD_LIBRARY_PATH | sed "s/:/ /g"`; do diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..5c21d7939bdc --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,77 @@ +# Mantainer: Hector <hsearaDOTatDOTgmailDOTcom> + +pkgname=gromacs-4.6-complete +pkgver=4.6.7 +pkgrel=3 +pkgdesc='GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.' +url='http://www.gromacs.org/' +license=("GPL") +arch=('i686' 'x86_64') +depends=('fftw' 'lesstif' 'perl' 'libxml2' 'libsm' 'libx11' 'doxygen') +options=('!libtool') +source=(ftp://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz + GMXRC.bash.cmakein.patch) +sha1sums=('923ed238963027201c329ff34dbef414fe68f4e9' + '014b2cbfa13db9b495c88f653805c330747117dc') + + +export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time + #Gromacs will have the ability to read any + #trajectory file format that can be read by + #VMD installation (e.g. AMBER's DCD format). + +prepare() { +cd ${srcdir}/gromacs-${pkgver}/scripts/ +ls +patch -p0 -i ${srcdir}/GMXRC.bash.cmakein.patch +} + +build() { + + mkdir -p ${srcdir}/{single,double} + + msg2 "Building the single precision files" + cd ${srcdir}/single + cmake ../gromacs-${pkgver} \ + -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver} \ + -DBUILD_SHARED_LIBS=ON \ + -DGMX_DEFAULT_SUFFIX=ON \ + -DREGRESSIONTEST_DOWNLOAD=ON \ + -DGMX_OPENMP=ON + make + + msg2 "Building the double precision files" + cd ${srcdir}/double + cmake ../gromacs-${pkgver} \ + -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver} \ + -DBUILD_SHARED_LIBS=ON \ + -DGMX_DEFAULT_SUFFIX=ON \ + -DREGRESSIONTEST_DOWNLOAD=ON \ + -DGMX_DOUBLE=ON \ + -DGMX_OPENMP=ON + make +} + +check () { + cd ${srcdir}/single + make test + cd ${srcdir}/double + make test +} + +package() { + msg2 "Making the single precision executables" + cd ${srcdir}/single + make DESTDIR=${pkgdir} install + + msg2 "Making the double precision executables" + cd ${srcdir}/double + make DESTDIR=${pkgdir} install + + msg2 "Installing Sources" + cp -r ${srcdir}/gromacs-${pkgver}/src ${pkgdir}/usr/local/gromacs/gromacs-${pkgver}/ + cd ${pkgdir}/usr/local/gromacs/gromacs-${pkgver}/src + find . -type f -exec chmod 0644 {} \; + find . -type d -exec chmod 0755 {} \; +} + |