path: root/var/spack/repos/builtin/packages/elpa/package.py

# Copyright 2013-2022 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 Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
    """Eigenvalue solvers for Petaflop-Applications (ELPA)"""

    homepage = "https://elpa.mpcdf.mpg.de/"
    url = "https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2015.11.001/elpa-2015.11.001.tar.gz"

    version(
        "2021.11.001", sha256="fb361da6c59946661b73e51538d419028f763d7cb9dacf9d8cd5c9cd3fb7802f"
    )
    version(
        "2021.05.002_bugfix",
        sha256="deabc48de5b9e4b2f073d749d335c8f354a7ce4245b643a23b7951cd6c90224b",
    )
    version(
        "2021.05.001", sha256="a4f1a4e3964f2473a5f8177f2091a9da5c6b5ef9280b8272dfefcbc3aad44d41"
    )
    version(
        "2020.05.001", sha256="66ff1cf332ce1c82075dc7b5587ae72511d2bcb3a45322c94af6b01996439ce5"
    )
    version(
        "2019.11.001", sha256="10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357"
    )
    version(
        "2019.05.002", sha256="d2eab5e5d74f53601220b00d18185670da8c00c13e1c1559ecfb0cd7cb2c4e8d"
    )
    version(
        "2018.11.001", sha256="cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16"
    )
    version(
        "2018.05.001.rc1",
        sha256="598c01da20600a4514ea4d503b93e977ac0367e797cab7a7c1b0e0e3e86490db",
    )
    version(
        "2017.11.001", sha256="59f99c3abe2190fac0db8a301d0b9581ee134f438669dbc92551a54f6f861820"
    )
    version(
        "2017.05.003", sha256="bccd49ce35a323bd734b17642aed8f2588fea4cc78ee8133d88554753bc3bf1b"
    )
    version(
        "2017.05.002", sha256="568b71024c094d667b5cbb23045ad197ed5434071152ac608dae490ace5eb0aa"
    )
    version(
        "2017.05.001", sha256="28f7edad60984d93da299016ad33571dc6db1cdc9fab0ceaef05dc07de2c7dfd"
    )
    version(
        "2016.11.001.pre",
        sha256="69b67f0f6faaa2b3b5fd848127b632be32771636d2ad04583c5269d550956f92",
    )
    version(
        "2016.05.004", sha256="08c59dc9da458bab856f489d779152e5506e04f0d4b8d6dcf114ca5fbbe46c58"
    )
    version(
        "2016.05.003", sha256="c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4"
    )
    version(
        "2015.11.001", sha256="c0761a92a31c08a4009c9688c85fc3fc8fde9b6ce05e514c3e1587cf045e9eba"
    )

    variant("openmp", default=True, description="Activates OpenMP support")
    variant("mpi", default=True, description="Activates MPI support")

    depends_on("blas")
    depends_on("lapack")
    depends_on("mpi", when="+mpi")
    depends_on("scalapack", when="+mpi")
    depends_on("rocblas", when="+rocm")
    depends_on("libtool", type="build")
    depends_on("python@:2", type="build", when="@:2020.05.001")
    depends_on("python@3:", type="build", when="@2020.11.001:")

    with when("@2021.11.01:"):
        variant(
            "autotune", default=False, description="Enables autotuning for matrix restribution"
        )
        depends_on("scalapack", when="+autotune")

    patch("python_shebang.patch", when="@:2020.05.001")

    # fails to build due to broken type-bound procedures in OMP parallel regions
    conflicts(
        "+openmp",
        when="@2021.05.001: %gcc@:7",
        msg="ELPA-2021.05.001+ requires GCC-8+ for OpenMP support",
    )
    conflicts("+rocm", when="@:2020", msg="ROCm support was introduced in ELPA 2021.05.001")
    conflicts("+mpi", when="+rocm", msg="ROCm support and MPI are not yet compatible")

    def url_for_version(self, version):
        return "https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/{0}/elpa-{0}.tar.gz".format(
            str(version)
        )

    # override default implementation which returns static lib
    @property
    def libs(self):
        libname = "libelpa_openmp" if "+openmp" in self.spec else "libelpa"
        return find_libraries(libname, root=self.prefix, shared=True, recursive=True)

    @property
    def headers(self):
        suffix = "_openmp" if self.spec.satisfies("+openmp") else ""

        # upstream sometimes adds tarball suffixes not part of the internal version
        elpa_version = str(self.spec.version)
        for vsuffix in ("_bugfix",):
            if elpa_version.endswith(vsuffix):  # implementation of py3.9 removesuffix
                elpa_version = elpa_version[: -len(vsuffix)]

        incdir = os.path.join(
            self.spec.prefix.include,
            "elpa{suffix}-{version}".format(suffix=suffix, version=elpa_version),
        )

        hlist = find_all_headers(incdir)
        hlist.directories = [incdir]
        return hlist

    build_directory = "spack-build"
    parallel = False

    def configure_args(self):
        spec = self.spec
        options = []

        options += self.with_or_without("mpi")

        # TODO: --disable-sse-assembly, --enable-sparc64, --enable-neon-arch64
        # Don't include vsx; as of 2022.05 it fails (reported upstream).
        # Altivec SSE intrinsics are used anyway.
        simd_features = ["sse", "avx", "avx2", "avx512", "sve128", "sve256", "sve512"]

        for feature in simd_features:
            msg = "--enable-{0}" if feature in spec.target else "--disable-{0}"
            options.append(msg.format(feature))

        if spec.target.family != "x86_64":
            options.append("--disable-sse-assembly")

        if "%aocc" in spec:
            options.append("--disable-shared")
            options.append("--enable-static")

        # If no features are found, enable the generic ones
        if not any(f in spec.target for f in simd_features):
            options.append("--enable-generic")

        if self.compiler.name == "gcc":
            gcc_options = []
            gfortran_options = ["-ffree-line-length-none"]

            if self.compiler.version >= Version("10.0.0") and spec.version <= Version(
                "2019.11.001"
            ):
                gfortran_options.append("-fallow-argument-mismatch")

            space_separator = " "
            options.extend(
                [
                    "CFLAGS=" + space_separator.join(gcc_options),
                    "FCFLAGS=" + space_separator.join(gfortran_options),
                ]
            )

        if "%aocc" in spec:
            options.extend(["FCFLAGS=-O3", "CFLAGS=-O3"])

        cuda_flag = "nvidia-gpu" if "@2021.05.001:" in self.spec else "gpu"
        if "+cuda" in spec:
            prefix = spec["cuda"].prefix
            options.append("--enable-{0}".format(cuda_flag))
            options.append("--with-cuda-path={0}".format(prefix))
            options.append("--with-cuda-sdk-path={0}".format(prefix))

            cuda_arch = spec.variants["cuda_arch"].value[0]

            if cuda_arch != "none":
                options.append(
                    "--with-{0}-compute-capability=sm_{1}".format(cuda_flag.upper(), cuda_arch)
                )
        else:
            options.append("--disable-{0}".format(cuda_flag))

        if "+rocm" in spec:
            options.append("--enable-amd-gpu")
            options.append("CXX={0}".format(self.spec["hip"].hipcc))
        elif "@2021.05.001:" in self.spec:
            options.append("--disable-amd-gpu")

        options += self.enable_or_disable("openmp")

        options += [
            "LDFLAGS={0}".format(spec["lapack"].libs.search_flags),
            "LIBS={0} {1}".format(spec["lapack"].libs.link_flags, spec["blas"].libs.link_flags),
        ]

        if "+mpi" in self.spec:
            options += [
                "CC={0}".format(spec["mpi"].mpicc),
                "CXX={0}".format(spec["mpi"].mpicxx),
                "FC={0}".format(spec["mpi"].mpifc),
                "SCALAPACK_LDFLAGS={0}".format(spec["scalapack"].libs.joined()),
            ]

        if "+autotune" in self.spec:
            options.append("--enable-autotune-redistribute-matrix")

        options.append("--disable-silent-rules")
        options.append("--without-threading-support-check-during-build")

        return options