103 lines
3.8 KiB
Python
103 lines
3.8 KiB
Python
# Copyright Spack Project Developers. See COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack.package import *
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class HoomdBlue(CMakePackage):
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"""HOOMD-blue is a general-purpose particle simulation toolkit. It scales
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from a single CPU core to thousands of GPUs.
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You define particle initial conditions and interactions in a high-level
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python script. Then tell HOOMD-blue how you want to execute the job and it
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takes care of the rest. Python job scripts give you unlimited flexibility
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to create custom initialization routines, control simulation parameters,
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and perform in situ analysis."""
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homepage = "https://glotzerlab.engin.umich.edu/hoomd-blue/"
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git = "https://bitbucket.org/glotzer/hoomd-blue.git"
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version("develop", submodules=True)
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# Bitbucket has tarballs for each release, but they cannot be built.
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# The tarball doesn't come with the git submodules, nor does it come
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# with a .git directory, causing the build to fail. As a workaround,
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# clone a specific tag from Bitbucket instead of using the tarballs.
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# https://bitbucket.org/glotzer/hoomd-blue/issues/238
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version(
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"2.2.2", tag="v2.2.2", commit="5007cf262c48aa72210bf93266aa175898ebb254", submodules=True
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)
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version(
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"2.1.6", tag="v2.1.6", commit="aa650aaf13721f2abf945e868f65b806fcc54fea", submodules=True
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)
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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variant("mpi", default=True, description="Compile with MPI enabled")
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variant("cuda", default=True, description="Compile with CUDA Toolkit")
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variant("doc", default=False, description="Generate documentation")
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# HOOMD-blue requires C++11 support, which is only available in GCC 4.7+
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# https://bitbucket.org/glotzer/hoomd-blue/issues/238
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# https://gcc.gnu.org/projects/cxx-status.html
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conflicts("%gcc@:4.6")
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# HOOMD-blue 2.1.6 uses hexadecimal floats, which are not technically
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# part of the C++11 standard. GCC 6.0+ produces an error when this happens.
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# https://bitbucket.org/glotzer/hoomd-blue/issues/239
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# https://bugzilla.redhat.com/show_bug.cgi?id=1321986
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conflicts("%gcc@6.0:", when="@2.1.6")
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# HOOMD-blue GCC 7+ is not yet supported
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conflicts("%gcc@7.0:")
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extends("python")
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depends_on("python@2.7:")
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depends_on("py-numpy@1.7:", type=("build", "run"))
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depends_on("cmake@2.8.0:3.9.6", type="build")
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depends_on("pkgconfig", type="build")
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depends_on("mpi", when="+mpi")
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depends_on("cuda@7.0:", when="+cuda")
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depends_on("doxygen@1.8.5:", when="+doc", type="build")
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def cmake_args(self):
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spec = self.spec
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cmake_args = ["-DCMAKE_INSTALL_PREFIX={0}".format(python_platlib)]
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# MPI support
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if spec.satisfies("+mpi"):
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os.environ["MPI_HOME"] = spec["mpi"].prefix
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cmake_args.append("-DENABLE_MPI=ON")
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else:
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cmake_args.append("-DENABLE_MPI=OFF")
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# CUDA support
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if spec.satisfies("+cuda"):
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cmake_args.append("-DENABLE_CUDA=ON")
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else:
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cmake_args.append("-DENABLE_CUDA=OFF")
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# CUDA-aware MPI library support
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# if '+cuda' in spec and '+mpi' in spec:
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# cmake_args.append('-DENABLE_MPI_CUDA=ON')
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# else:
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# cmake_args.append('-DENABLE_MPI_CUDA=OFF')
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# There may be a bug in the MPI-CUDA code. See:
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# https://groups.google.com/forum/#!msg/hoomd-users/2griTESmc5I/E69s_M5fDwAJ
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# This prevented "make test" from passing for me.
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cmake_args.append("-DENABLE_MPI_CUDA=OFF")
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# Documentation
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if spec.satisfies("+doc"):
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cmake_args.append("-DENABLE_DOXYGEN=ON")
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else:
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cmake_args.append("-DENABLE_DOXYGEN=OFF")
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return cmake_args
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