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Remove local spack recipe for PEXSI
This commit is contained in:
Matthias Krack
parent
e1f45583bb
commit
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2 changed files with 0 additions and 147 deletions
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@ -1,11 +0,0 @@
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diff -Nur spack-src.org/fortran/CMakeLists.txt spack-src/fortran/CMakeLists.txt
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--- spack-src.org/fortran/CMakeLists.txt 2023-06-06 17:55:44.000000000 +0900
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+++ spack-src/fortran/CMakeLists.txt 2023-06-06 15:50:05.000000000 +0900
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@@ -47,6 +47,7 @@
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endmacro()
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+set (CMAKE_EXE_LINKER_FLAGS "--linkfortran")
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add_pexsi_f_example_exe( f_driver_ksdft )
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add_pexsi_f_example_exe( f_driver_pselinv_real )
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@ -1,136 +0,0 @@
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# 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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from spack_repo.builtin.build_systems import cmake, makefile
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from spack_repo.builtin.build_systems.cmake import CMakePackage
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from spack_repo.builtin.build_systems.makefile import MakefilePackage
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from spack.package import *
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class Pexsi(MakefilePackage, CMakePackage):
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"""The PEXSI library is written in C++, and uses message passing interface
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(MPI) to parallelize the computation on distributed memory computing
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systems and achieve scalability on more than 10,000 processors.
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The Pole EXpansion and Selected Inversion (PEXSI) method is a fast
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method for electronic structure calculation based on Kohn-Sham density
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functional theory. It efficiently evaluates certain selected elements
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of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian,
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which yields a density matrix. It can be used as an alternative to
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diagonalization methods for obtaining the density, energy and forces
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in electronic structure calculations.
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"""
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homepage = "https://math.berkeley.edu/~linlin/pexsi/index.html"
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build_system(
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conditional("cmake", when="@1:"), conditional("makefile", when="@0"), default="cmake"
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)
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license("BSD-3-Clause-LBNL")
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version("2.0.0", sha256="c5c83c2931b2bd0c68a462a49eeec983e78b5aaa1f17dd0454de4e27b91ca11f")
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version("1.2.0", sha256="8bfad6ec6866c6a29e1cc87fb1c17a39809795e79ede98373c8ba9a3aaf820dd")
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version("0.10.2", sha256="8714c71b76542e096211b537a9cb1ffb2c28f53eea4f5a92f94cc1ca1e7b499f")
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version("0.9.0", sha256="e5efe0c129013392cdac3234e37f1f4fea641c139b1fbea47618b4b839d05029")
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patch("fujitsu-add-link-flags.patch", when="%fj")
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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depends_on("fortran", type="build") # generated
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depends_on("parmetis")
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depends_on("superlu-dist@5.1.2:5.3", when="@0.10.2:0")
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depends_on("superlu-dist@:6.1.0", when="@1") # Upper limit from CP2K toolchain
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depends_on("superlu-dist@7", when="@2")
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with when("build_system=cmake"):
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depends_on("cmake@3.10:", type="build")
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depends_on("cmake@3.17:", type="build", when="@2:")
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variant("openmp", default=False, description="Build with OpenMP support", when="@1.2")
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variant("fortran", default=False, description="Builds the Fortran interface")
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variant("pic", default=True, description="Compile position independent code (PIC)")
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def url_for_version(self, version):
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if version == Version("0"):
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return f"https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v{version}.tar.gz"
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return f"https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v{version}.tar.gz"
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class MakefileBuilder(makefile.MakefileBuilder):
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parallel = False
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def edit(self, pkg, spec, prefix):
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substitutions = [
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("@MPICC", spec["mpi"].mpicc),
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("@MPICXX_LIB", spec["mpi:cxx"].libs.joined()),
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("@MPICXX", spec["mpi"].mpicxx),
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("@MPIFC", spec["mpi"].mpifc),
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("@RANLIB", "ranlib"),
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("@PEXSI_STAGE", pkg.stage.source_path),
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("@SUPERLU_PREFIX", spec["superlu-dist"].prefix),
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("@METIS_PREFIX", spec["metis"].prefix),
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("@PARMETIS_PREFIX", spec["parmetis"].prefix),
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("@LAPACK_PREFIX", spec["lapack"].prefix),
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("@BLAS_PREFIX", spec["blas"].prefix),
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("@LAPACK_LIBS", spec["lapack"].libs.joined()),
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("@BLAS_LIBS", spec["blas"].libs.joined()),
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# FIXME : what to do with compiler provided libraries ?
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("@STDCXX_LIB", " ".join(pkg.compiler.stdcxx_libs)),
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]
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fldflags = ""
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if "@0.9.2" in spec:
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fldflags += " -Wl,--allow-multiple-definition"
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if "^superlu +openmp" in spec or "^openblas threads=openmp" in spec:
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fldflags += " " + pkg.compiler.openmp_flag
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substitutions.append(("@FLDFLAGS", fldflags.lstrip()))
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template = join_path(os.path.dirname(__file__), "make.inc")
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makefile = join_path(pkg.stage.source_path, "make.inc")
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copy(template, makefile)
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for key, value in substitutions:
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filter_file(key, value, makefile)
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def build(self, pkg, spec, prefix):
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super().build(pkg, spec, prefix)
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if "+fortran" in spec:
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make("-C", "fortran")
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def install(self, pkg, spec, prefix):
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# 'make install' does not exist, despite what documentation says
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mkdirp(pkg.prefix.lib)
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install(
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join_path(pkg.stage.source_path, "src", "libpexsi_linux.a"),
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join_path(pkg.prefix.lib, "libpexsi.a"),
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)
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install_tree(join_path(pkg.stage.source_path, "include"), pkg.prefix.include)
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# fortran "interface"
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if "+fortran" in spec:
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install_tree(
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join_path(pkg.stage.source_path, "fortran"), join_path(pkg.prefix, "fortran")
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)
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class CMakeBuilder(cmake.CMakeBuilder):
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def cmake_args(self):
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args = [
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self.define_from_variant("PEXSI_ENABLE_FORTRAN", "fortran"),
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self.define_from_variant("PEXSI_ENABLE_OPENMP ", "openmp"),
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self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
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]
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if self.spec.satisfies("%fj"):
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args.append(self.define("BLAS_LIBRARIES", self.spec["blas"].libs.link_flags))
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return args
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