intial commit

2 files changed, 71 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..6d61a27e4261
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,23 @@
+pkgbase = gromacs-git
+	pkgdesc = A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Development branch.
+	pkgver = 5.1.beta1.r121.gabc4a07
+	pkgrel = 1
+	url = http://www.gromacs.org/
+	arch = i686
+	arch = x86_64
+	license = LGPL
+	makedepends = cmake
+	depends = fftw-bettersimd
+	optdepends = openmpi: needed for parallelization across nodes
+	optdepends = lapack: normal modes and matrix manipulation
+	optdepends = boost-libs: better implementation support for smart pointers and exception handling
+	optdepends = libxml2: required for running test suite
+	optdepends = libx11: needed for gmx view
+	optdepends = lesstif: needed for gmx view
+	optdepends = vmd: visualization
+	options = !libtool
+	source = git://git.gromacs.org/gromacs.git
+	sha1sums = SKIP
+
+pkgname = gromacs-git
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..f30be096dbe9
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,48 @@
+# Maintainer: James W. Barnett <jbarnet4@tulane.edu>
+pkgname=gromacs-git
+pkgver=5.1.beta1.r121.gabc4a07
+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. Development branch.'
+url='http://www.gromacs.org/'
+license=("LGPL")
+arch=('i686' 'x86_64')
+depends=('fftw-bettersimd')
+makedepends=('cmake')
+optdepends=('openmpi: needed for parallelization across nodes'
+             'lapack: normal modes and matrix manipulation'
+             'boost-libs: better implementation support for smart pointers and exception handling'
+             'libxml2: required for running test suite'
+             'libx11: needed for gmx view'
+             'lesstif: needed for gmx view'
+             'vmd: visualization')
+options=('!libtool')
+source=(git://git.gromacs.org/gromacs.git)
+sha1sums=('SKIP')
+
+build() {
+  mkdir -p ${srcdir}/gromacs/build
+  cd ${srcdir}/gromacs/build
+  cmake .. \
+         -DCMAKE_INSTALL_PREFIX=/usr \
+         -DCMAKE_INSTALL_LIBDIR=lib \
+		 -DGMX_DEFAULT_SUFFIX=OFF \
+         -DGMX_BINARY_SUFFIX=_dev \
+         -DGMX_LIBS_SUFFIX=_dev \
+         -DREGRESSIONTEST_DOWNLOAD=ON
+  make
+}
+
+pkgver() {
+    cd ${srcdir}/gromacs
+    git describe --tags | sed 's/^v//;s/\([^-]*-g\)/r\1/;s/-/./g'
+}
+
+check() {
+  cd ${srcdir}/gromacs/build
+  make check
+}
+
+package() {
+  cd ${srcdir}/gromacs/build
+  make DESTDIR=${pkgdir} install
+}