Initial import

1 files changed, 77 insertions, 0 deletions

diff --git a/PKGBUILD b/PKGBUILD
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+# 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 {} \;
+}
+