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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)
from spack.package import *
class Rmgdft(CMakePackage, CudaPackage):
"""RMGDFT is a high performance real-space density functional code
designed for large scale electronic structure calculations."""
homepage = "http://www.rmgdft.org/"
git = "https://github.com/RMGDFT/rmgdft.git"
maintainers("elbriggs")
tags = ["ecp", "ecp-apps"]
version("master", branch="master")
version("5.4.0", tag="v5.4.0", commit="471251b191abb5f6ffdca4333c1fcb2add3c52f2")
version("5.3.1", tag="v5.3.1", commit="dd6217ed82a8fe335acd0c030023b539d1be920a")
version("5.2.0", tag="v5.2.0", commit="e95a84a258f84a3c33f36eb34ebb9daba691b649")
version("5.0.5", tag="v5.0.5", commit="f67a5d80e4bb418d31f35586a19b21c9b52e7832")
version("5.0.4", tag="v5.0.4", commit="30faadeff7dc896169d011910831263fb19eb965")
version("5.0.1", tag="v5.0.1", commit="60b3ad64b09a4fccdd2b84052350e7947e3e8ad0")
variant(
"build_type",
default="Release",
description="The build type to build",
values=("Debug", "Release", "RelWithDebInfo"),
)
variant("qmcpack", default=True, description="Build with qmcpack interface.")
variant("local_orbitals", default=True, description="Build O(N) variant.")
variant("rocm", default=False, description="Build rocm enabled variant.")
# Normally we want this but some compilers (e.g. IBM) are
# very slow when this is on so provide the option to disable
variant(
"internal_pp",
default=True,
description="Include built-in pseudopotentials. Normally "
"enabled but some compilers are slow when "
"this is on so provide a disable option.",
)
# RMGDFT 4.0.0 or later requires compiler support for C++14
compiler_warning14 = "RMGDFT 4.0.0 or later requires a compiler with support for C++14"
conflicts("%gcc@:4", when="@3.6.0:", msg=compiler_warning14)
conflicts("%intel@:17", when="@3.6.0:", msg=compiler_warning14)
conflicts("%pgi@:17", when="@3.6.0:", msg=compiler_warning14)
conflicts("%llvm@:3.4", when="@3.6.0:", msg=compiler_warning14)
# RMGDFT 5.0.0 requires C++17 and increase the minimum gcc to 8
compiler_warning17 = "RMGDFT 5.0.0 or later requires a compiler with support for C++17"
conflicts("%gcc@:7", when="@5.0.0:", msg=compiler_warning17)
depends_on("cmake", type="build")
depends_on("boost+filesystem+iostreams+thread+program_options+system", type="build")
depends_on("boost@1.61.0:1.82.0")
depends_on("fftw-api@3")
depends_on("mpi")
depends_on("hdf5")
depends_on("cuda", when="+cuda")
with when("+rocm"):
depends_on("hipblas")
depends_on("rocfft")
depends_on("rocsolver")
# RMG is a hybrid MPI/threads code and performance is
# highly dependent on the threading model of the blas
# libraries. Openblas-openmp is known to work well
# so if spack yields a non-performant build you can
# try to adjust your system config to use it.
depends_on("blas")
conflicts("^atlas", msg="The atlas threading model is incompatible with RMG")
@property
def build_targets(self):
spec = self.spec
if "+cuda" in spec:
targets = ["rmg-gpu"]
cuda_arch_list = spec.variants["cuda_arch"].value
cuda_arch = cuda_arch_list[0]
if cuda_arch != "none":
args.append("-DCUDA_FLAGS=-arch=sm_{0}".format(cuda_arch))
if "+local_orbitals" in spec:
targets.append("rmg-on-gpu")
else:
targets = ["rmg-cpu"]
if "+local_orbitals" in spec:
targets.append("rmg-on-cpu")
return targets
def cmake_args(self):
spec = self.spec
args = []
if "+qmcpack" in spec:
args.append("-DQMCPACK=1")
else:
args.append("-DQMCPACK=0")
if "+internal_pp" in spec:
args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=1")
else:
args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=0")
if "+cuda" in spec:
args.append("-DRMG_CUDA_ENABLED=1")
return args
def install(self, spec, prefix):
# create top-level directories
mkdirp(prefix.bin)
mkdirp(prefix.share.tests.RMG)
with working_dir(self.build_directory):
if "+cuda" in spec:
install("rmg-gpu", prefix.bin)
if "+local_orbitals" in spec:
install("rmg-on-gpu", prefix.bin)
else:
install("rmg-cpu", prefix.bin)
if "+local_orbitals" in spec:
install("rmg-on-cpu", prefix.bin)
# install tests
with working_dir(self.build_directory):
install_tree("tests/RMG", prefix.share.tests.RMG)
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