Merge pull request #702 from adamjstewart/features/cuda

Add CUDA and HOOMD-blue packages

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

@@ -0,0 +1,47 @@
+from spack import *
+from glob import glob
+import os
+
+class Cuda(Package):
+    """CUDA is a parallel computing platform and programming model invented by
+    NVIDIA. It enables dramatic increases in computing performance by harnessing
+    the power of the graphics processing unit (GPU).
+
+    Note: NVIDIA does not provide a download URL for CUDA so you will need to
+    download it yourself. Go to https://developer.nvidia.com/cuda-downloads
+    and select your Operating System, Architecture, Distribution, and Version.
+    For the Installer Type, select runfile and click Download. Spack will search
+    your current directory for this file. Alternatively, add this file to a
+    mirror so that Spack can find it. For instructions on how to set up a mirror,
+    see http://software.llnl.gov/spack/mirrors.html
+
+    Note: This package does not currently install the drivers necessary to run
+    CUDA. These will need to be installed manually. See:
+    http://docs.nvidia.com/cuda/cuda-getting-started-guide-for-linux for details."""
+
+    homepage = "http://www.nvidia.com/object/cuda_home_new.html"
+
+    version('7.5.18', '4b3bcecf0dfc35928a0898793cf3e4c6', expand=False,
+            url="file://%s/cuda_7.5.18_linux.run"    % os.getcwd())
+    version('6.5.14', '90b1b8f77313600cc294d9271741f4da', expand=False,
+            url="file://%s/cuda_6.5.14_linux_64.run" % os.getcwd())
+
+
+    def install(self, spec, prefix):
+        runfile = glob(os.path.join(self.stage.path, 'cuda*.run'))[0]
+        chmod = which('chmod')
+        chmod('+x', runfile)
+        runfile = which(runfile)
+
+        # Note: NVIDIA does not officially support many newer versions of compilers.
+        # For example, on CentOS 6, you must use GCC 4.4.7 or older. See:
+        # http://docs.nvidia.com/cuda/cuda-installation-guide-linux/#system-requirements
+        # for details.
+
+        runfile(
+            '--silent',   # disable interactive prompts
+            '--verbose',  # create verbose log file
+            '--toolkit',  # install CUDA Toolkit
+            '--toolkitpath=%s' % prefix
+        )
+

var/spack/repos/builtin/packages/hoomd-blue/package.py

@@ -0,0 +1,73 @@
+from spack import *
+import os
+
+class HoomdBlue(Package):
+    """HOOMD-blue is a general-purpose particle simulation toolkit. It scales
+    from a single CPU core to thousands of GPUs.
+
+    You define particle initial conditions and interactions in a high-level
+    python script. Then tell HOOMD-blue how you want to execute the job and it
+    takes care of the rest. Python job scripts give you unlimited flexibility
+    to create custom initialization routines, control simulation parameters,
+    and perform in situ analysis."""
+
+    homepage = "https://codeblue.umich.edu/hoomd-blue/index.html"
+    url      = "https://bitbucket.org/glotzer/hoomd-blue/get/v1.3.3.tar.bz2"
+
+    version('1.3.3', '1469ef4531dc14b579c0acddbfe6a273')
+
+    variant('mpi',  default=True, description='Compile with MPI enabled')
+    variant('cuda', default=True, description='Compile with CUDA Toolkit')
+    variant('doc',  default=True, description='Generate documentation')
+
+    extends('python')
+    depends_on('py-numpy')
+    depends_on('boost+python')
+    depends_on('cmake')
+    depends_on('mpi', when='+mpi')
+    depends_on('cuda', when='+cuda')
+    depends_on('doxygen', when='+doc')
+
+    def install(self, spec, prefix):
+
+        cmake_args = [
+            '-DPYTHON_EXECUTABLE=%s/python' % spec['python'].prefix.bin,
+            '-DBOOST_ROOT=%s'               % spec['boost' ].prefix
+        ]
+
+        # MPI support
+        if '+mpi' in spec:
+            os.environ['MPI_HOME'] = spec['mpi'].prefix
+            cmake_args.append('-DENABLE_MPI=ON')
+        else:
+            cmake_args.append('-DENABLE_MPI=OFF')
+
+        # CUDA support
+        if '+cuda' in spec:
+            cmake_args.append('-DENABLE_CUDA=ON')
+        else:
+            cmake_args.append('-DENABLE_CUDA=OFF')
+
+        # CUDA-aware MPI library support
+        #if '+cuda' in spec and '+mpi' in spec:
+        #    cmake_args.append('-DENABLE_MPI_CUDA=ON')
+        #else:
+        #    cmake_args.append('-DENABLE_MPI_CUDA=OFF')
+
+        # There may be a bug in the MPI-CUDA code. See:
+        # https://groups.google.com/forum/#!msg/hoomd-users/2griTESmc5I/E69s_M5fDwAJ
+        # This prevented "make test" from passing for me.
+        cmake_args.append('-DENABLE_MPI_CUDA=OFF')
+
+        # Documentation
+        if '+doc' in spec:
+            cmake_args.append('-DENABLE_DOXYGEN=ON')
+        else:
+            cmake_args.append('-DENABLE_DOXYGEN=OFF')
+
+        cmake_args.extend(std_cmake_args)
+        cmake('.', *cmake_args)
+
+        make()
+        make("test")
+        make("install")