1 files changed, 73 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/hoomd-blue/package.py b/var/spack/repos/builtin/packages/hoomd-blue/package.py
new file mode 100644
index 0000000000..d310b7687a
--- /dev/null
+++ b/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")