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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 inspect
import os.path
import spack.build_systems.cmake
import spack.build_systems.makefile
from spack.package import *
class Pexsi(MakefilePackage, CMakePackage):
"""The PEXSI library is written in C++, and uses message passing interface
(MPI) to parallelize the computation on distributed memory computing
systems and achieve scalability on more than 10,000 processors.
The Pole EXpansion and Selected Inversion (PEXSI) method is a fast
method for electronic structure calculation based on Kohn-Sham density
functional theory. It efficiently evaluates certain selected elements
of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian,
which yields a density matrix. It can be used as an alternative to
diagonalization methods for obtaining the density, energy and forces
in electronic structure calculations.
"""
homepage = "https://math.berkeley.edu/~linlin/pexsi/index.html"
build_system(
conditional("cmake", when="@1:"), conditional("makefile", when="@0"), default="cmake"
)
license("BSD-3-Clause-LBNL")
version("2.0.0", sha256="c5c83c2931b2bd0c68a462a49eeec983e78b5aaa1f17dd0454de4e27b91ca11f")
version("1.2.0", sha256="8bfad6ec6866c6a29e1cc87fb1c17a39809795e79ede98373c8ba9a3aaf820dd")
version("0.10.2", sha256="8714c71b76542e096211b537a9cb1ffb2c28f53eea4f5a92f94cc1ca1e7b499f")
version("0.9.0", sha256="e5efe0c129013392cdac3234e37f1f4fea641c139b1fbea47618b4b839d05029")
depends_on("parmetis")
depends_on("superlu-dist@5.1.2:5.3", when="@0.10.2:0")
depends_on("superlu-dist@:6.1.0", when="@1") # Upper limit from CP2K toolchain
depends_on("superlu-dist@7", when="@2")
with when("build_system=cmake"):
depends_on("cmake@3.10:", type="build")
depends_on("cmake@3.17:", type="build", when="@2:")
variant("openmp", default=False, description="Build with OpenMP support", when="@1.2")
variant("fortran", default=False, description="Builds the Fortran interface")
def url_for_version(self, version):
if version == Version("0"):
return f"https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v{version}.tar.gz"
return f"https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v{version}.tar.gz"
class MakefileBuilder(spack.build_systems.makefile.MakefileBuilder):
parallel = False
def edit(self, pkg, spec, prefix):
substitutions = [
("@MPICC", spec["mpi"].mpicc),
("@MPICXX_LIB", spec["mpi:cxx"].libs.joined()),
("@MPICXX", spec["mpi"].mpicxx),
("@MPIFC", spec["mpi"].mpifc),
("@RANLIB", "ranlib"),
("@PEXSI_STAGE", pkg.stage.source_path),
("@SUPERLU_PREFIX", spec["superlu-dist"].prefix),
("@METIS_PREFIX", spec["metis"].prefix),
("@PARMETIS_PREFIX", spec["parmetis"].prefix),
("@LAPACK_PREFIX", spec["lapack"].prefix),
("@BLAS_PREFIX", spec["blas"].prefix),
("@LAPACK_LIBS", spec["lapack"].libs.joined()),
("@BLAS_LIBS", spec["blas"].libs.joined()),
# FIXME : what to do with compiler provided libraries ?
("@STDCXX_LIB", " ".join(pkg.compiler.stdcxx_libs)),
]
fldflags = ""
if "@0.9.2" in spec:
fldflags += " -Wl,--allow-multiple-definition"
if "^superlu +openmp" in spec or "^openblas threads=openmp" in spec:
fldflags += " " + pkg.compiler.openmp_flag
substitutions.append(("@FLDFLAGS", fldflags.lstrip()))
template = join_path(os.path.dirname(inspect.getmodule(self).__file__), "make.inc")
makefile = join_path(pkg.stage.source_path, "make.inc")
copy(template, makefile)
for key, value in substitutions:
filter_file(key, value, makefile)
def build(self, pkg, spec, prefix):
super().build(pkg, spec, prefix)
if "+fortran" in spec:
make("-C", "fortran")
def install(self, pkg, spec, prefix):
# 'make install' does not exist, despite what documentation says
mkdirp(pkg.prefix.lib)
install(
join_path(pkg.stage.source_path, "src", "libpexsi_linux.a"),
join_path(pkg.prefix.lib, "libpexsi.a"),
)
install_tree(join_path(pkg.stage.source_path, "include"), pkg.prefix.include)
# fortran "interface"
if "+fortran" in spec:
install_tree(
join_path(pkg.stage.source_path, "fortran"), join_path(pkg.prefix, "fortran")
)
class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
def cmake_args(self):
args = [
self.define_from_variant("PEXSI_ENABLE_FORTRAN", "fortran"),
self.define_from_variant("PEXSI_ENABLE_OPENMP ", "openmp"),
]
return args
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