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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
class HoomdBlue(CMakePackage):
"""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://glotzerlab.engin.umich.edu/hoomd-blue/"
git = "https://bitbucket.org/glotzer/hoomd-blue.git"
version("develop", submodules=True)
# Bitbucket has tarballs for each release, but they cannot be built.
# The tarball doesn't come with the git submodules, nor does it come
# with a .git directory, causing the build to fail. As a workaround,
# clone a specific tag from Bitbucket instead of using the tarballs.
# https://bitbucket.org/glotzer/hoomd-blue/issues/238
version(
"2.2.2", tag="v2.2.2", commit="5007cf262c48aa72210bf93266aa175898ebb254", submodules=True
)
version(
"2.1.6", tag="v2.1.6", commit="aa650aaf13721f2abf945e868f65b806fcc54fea", submodules=True
)
variant("mpi", default=True, description="Compile with MPI enabled")
variant("cuda", default=True, description="Compile with CUDA Toolkit")
variant("doc", default=False, description="Generate documentation")
# HOOMD-blue requires C++11 support, which is only available in GCC 4.7+
# https://bitbucket.org/glotzer/hoomd-blue/issues/238
# https://gcc.gnu.org/projects/cxx-status.html
conflicts("%gcc@:4.6")
# HOOMD-blue 2.1.6 uses hexadecimal floats, which are not technically
# part of the C++11 standard. GCC 6.0+ produces an error when this happens.
# https://bitbucket.org/glotzer/hoomd-blue/issues/239
# https://bugzilla.redhat.com/show_bug.cgi?id=1321986
conflicts("%gcc@6.0:", when="@2.1.6")
# HOOMD-blue GCC 7+ is not yet supported
conflicts("%gcc@7.0:")
extends("python")
depends_on("python@2.7:")
depends_on("py-numpy@1.7:", type=("build", "run"))
depends_on("cmake@2.8.0:3.9.6", type="build")
depends_on("pkgconfig", type="build")
depends_on("mpi", when="+mpi")
depends_on("cuda@7.0:", when="+cuda")
depends_on("doxygen@1.8.5:", when="+doc", type="build")
def cmake_args(self):
spec = self.spec
cmake_args = [
"-DPYTHON_EXECUTABLE={0}".format(spec["python"].command.path),
"-DCMAKE_INSTALL_PREFIX={0}".format(python_platlib),
]
# 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")
return cmake_args
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