Merge pull request #448 from epfl-scitas/packages/gromacs

Added package : gromacs

var/spack/repos/builtin/packages/fftw/package.py

@@ -47,6 +47,8 @@ class Fftw(Package):
 
     depends_on('mpi', when='+mpi')
 
+    # TODO : add support for architecture specific optimizations as soon as targets are supported
+
     def install(self, spec, prefix):
         options = ['--prefix=%s' % prefix,
                    '--enable-shared',

var/spack/repos/builtin/packages/gromacs/package.py

@@ -0,0 +1,56 @@
+from spack import *
+
+
+class Gromacs(Package):
+    """
+    GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics package primarily designed for
+    simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry
+    department of University of Groningen, and is now maintained by contributors in universities and research centers
+    across the world.
+
+    GROMACS is one of the fastest and most popular software packages available and can run on CPUs as well as GPUs.
+    It is free, open source released under the GNU General Public License. Starting from version 4.6, GROMACS is
+    released under the GNU Lesser General Public License.
+    """
+
+    homepage = 'http://www.gromacs.org'
+    url = 'ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.1.2.tar.gz'
+
+    version('5.1.2', '614d0be372f1a6f1f36382b7a6fcab98')
+
+    variant('mpi', default=True, description='Activate MPI support')
+    variant('shared', default=True, description='Enables the build of shared libraries')
+    variant('debug', default=False, description='Enables debug mode')
+    variant('double', default=False, description='Produces a double precision version of the executables')
+
+    depends_on('mpi', when='+mpi')
+
+    depends_on('fftw')
+
+    # TODO : add GPU support
+
+    def install(self, spec, prefix):
+
+        options = []
+
+        if '+mpi' in spec:
+            options.append('-DGMX_MPI:BOOL=ON')
+
+        if '+double' in spec:
+            options.append('-DGMX_DOUBLE:BOOL=ON')
+
+        if '~shared' in spec:
+            options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
+
+        if '+debug' in spec:
+            options.append('-DCMAKE_BUILD_TYPE:STRING=Debug')
+        else:
+            options.append('-DCMAKE_BUILD_TYPE:STRING=Release')
+
+        options.extend(std_cmake_args)
+
+        with working_dir('spack-build', create=True):
+
+            cmake('..', *options)
+            make()
+            make('install')