spack/var/spack/repos/builtin/packages/quantum-espresso/package.py

# Copyright 2013-2023 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 spack.build_systems.cmake
import spack.build_systems.generic
from spack.package import *


class QuantumEspresso(CMakePackage, Package):
    """Quantum ESPRESSO is an integrated suite of Open-Source computer codes
    for electronic-structure calculations and materials modeling at the
    nanoscale. It is based on density-functional theory, plane waves, and
    pseudopotentials.
    """

    homepage = "http://quantum-espresso.org"
    url = "https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.gz"
    git = "https://gitlab.com/QEF/q-e.git"

    maintainers("ye-luo", "bellenlau", "tgorni")

    build_system(conditional("cmake", when="@6.8:"), "generic", default="cmake")

    version("develop", branch="develop")
    version("7.2", sha256="b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0")
    version("7.1", sha256="d56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6")
    version("7.0", sha256="85beceb1aaa1678a49e774c085866d4612d9d64108e0ac49b23152c8622880ee")
    version("6.8", sha256="654855c69864de7ece5ef2f2c0dea2d32698fe51192a8646b1555b0c57e033b2")
    version(
        "6.7",
        sha256="fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315",
        url="https://gitlab.com/QEF/q-e/-/archive/qe-6.7MaX-Release/q-e-qe-6.7MaX-Release.tar.gz",
    )
    version("6.6", sha256="924656cb083f52e5d2fe71ade05881389dac64b45316f1bdd6dee1c6170a672c")
    version("6.5", sha256="258b2a8a6280e86dad779e5c56356d8b35dc96d12ff33dabeee914bc03d6d602")
    version("6.4.1", sha256="b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08")
    version("6.4", sha256="781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe")
    version("6.3", sha256="4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c")
    version("6.2.1", sha256="11fe24b4a9d85834f8b6d429baebed8b360a685ecfae222887ed451e118a9156")
    version("6.2.0", sha256="e204df367c8ea1a50c7534b44481841d835a542a23ae71c3e33ad712fc636c8b")
    version("6.1.0", sha256="fd2c2eb346b3ca8f08138df5ef3f69b466c256d2119db40eea1b578b0a42c66e")
    version("6.0.0", sha256="bc77d9553bf5a9253ae74058dffb1d6e5fb61093188e78d3b8d8564755136f19")
    version("5.4", sha256="e3993fccae9cea04a5c6492e8b961a053a63727051cb5c4eb6008f62cda8f335")
    version("5.3", sha256="3b26038efb9e3f8ac7a2b950c31d8c29169a3556c0b68c299eb88a4be8dc9048")

    resource(
        name="environ",
        git="https://github.com/environ-developers/Environ.git",
        tag="v1.1",
        when="@6.3:6.4 +environ",
        destination=".",
    )

    resource(
        name="environ",
        git="https://github.com/environ-developers/Environ.git",
        tag="v1.0",
        when="@6.2.1:6.2 +environ",
        destination=".",
    )

    with when("build_system=cmake"):
        depends_on("cmake@3.14.0:", type="build")

    variant("libxc", default=False, description="Uses libxc")
    depends_on("libxc@5.1.2:", when="+libxc")

    variant("openmp", default=True, description="Enables OpenMP support")
    # Need OpenMP threaded FFTW and BLAS libraries when configured
    # with OpenMP support
    with when("+openmp"):
        depends_on("fftw+openmp", when="^fftw")
        depends_on("amdfftw+openmp", when="^amdfftw")
        depends_on("openblas threads=openmp", when="^openblas")
        depends_on("amdblis threads=openmp", when="^amdblis")
        depends_on("intel-mkl threads=openmp", when="^intel-mkl")
        depends_on("armpl-gcc threads=openmp", when="^armpl-gcc")
        depends_on("acfl threads=openmp", when="^acfl")

    # Add Cuda Fortran support
    # depends on NVHPC compiler, not directly on CUDA toolkit
    with when("%nvhpc"):
        variant("cuda", default=False, description="Build with CUDA Fortran")
        with when("+cuda"):
            # GPUs are enabled since v6.6
            conflicts("@:6.5")
            # cuda version >= 10.1
            # conflicts("cuda@:10.0.130")
            # bugs with following nvhpcsdk versions and +openmp
            with when("+openmp"):
                conflicts(
                    "%nvhpc@21.11:22.3",
                    msg="bugs with NVHPCSDK from v21.11 to v22.3, OpenMP and GPU",
                )
            # only cmake is supported
            conflicts("build_system=generic", msg="Only CMake supported for GPU-enabled version")

    # NVTX variant for profiling
    # requires linking to CUDA runtime APIs , handled by CMake
    variant("nvtx", default=False, description="Enables NVTX markers for profiling")
    with when("+nvtx~cuda"):
        depends_on("cuda")

    # Apply upstream patches by default. Variant useful for 3rd party
    # patches which are incompatible with upstream patches
    desc = "Apply recommended upstream patches. May need to be set "
    desc = desc + "to False for third party patches or plugins"
    variant("patch", default=True, description=desc)

    variant("mpi", default=True, description="Builds with mpi support")
    with when("+mpi"):
        depends_on("mpi")
        variant("scalapack", default=True, description="Enables scalapack support")
        with when("%nvhpc+cuda"):
            # add mpi_gpu_aware variant, False by default
            variant("mpigpu", default=False, description="Enables GPU-aware MPI operations")

    with when("+scalapack"):
        depends_on("scalapack")
        variant("elpa", default=False, description="Uses elpa as an eigenvalue solver")

    with when("+elpa"):
        # CMake builds only support elpa without openmp
        depends_on("elpa~openmp", when="build_system=cmake")
        with when("build_system=generic"):
            depends_on("elpa+openmp", when="+openmp")
            depends_on("elpa~openmp", when="~openmp")
        # Elpa is formally supported by @:5.4.0, but QE configure searches
        # for it in the wrong folders (or tries to download it within
        # the build directory). Instead of patching Elpa to provide the
        # folder QE expects as a link, we issue a conflict here.
        conflicts("@:5.4.0", msg="+elpa requires QE >= 6.0")

    # Support for HDF5 has been added starting in version 6.1.0 and is
    # still experimental, therefore we default to False for the variant
    variant(
        "hdf5",
        default="none",
        description="Orbital and density data I/O with HDF5",
        values=("parallel", "serial", "none"),
        multi=False,
    )

    # Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
    depends_on("hdf5@1.8.16:+fortran+hl+mpi", when="hdf5=parallel")
    depends_on("hdf5@1.8.16:+fortran+hl~mpi", when="hdf5=serial")

    # HDF5 support introduced in 6.1.0, but the configure had some limitations.
    # In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack
    # package for the default variant. This is only for hdf5=parallel variant.
    # Support, for hdf5=serial was introduced in 6.4.1 but required a patch
    # for the serial (no MPI) case. This patch was to work around an issue
    # that only manifested itself inside the Spack environment.
    conflicts(
        "hdf5=parallel", when="@:6.0", msg="parallel HDF5 support only in QE 6.1.0 and later"
    )

    conflicts("hdf5=serial", when="@:6.4.0", msg="serial HDF5 support only in QE 6.4.1 and later")

    conflicts("hdf5=parallel", when="~mpi", msg="parallel HDF5 requires MPI support")

    # QMCPACK converter patch
    # https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso
    variant("qmcpack", default=False, description="Build QE-to-QMCPACK wave function converter")

    with when("+qmcpack"):
        # Some QMCPACK converters are incompatible with upstream patches.
        # HDF5 is a hard requirement. Need to do two HDF5 cases explicitly
        # since Spack lacks support for expressing NOT operation.
        conflicts(
            "@6.4+patch",
            msg="QE-to-QMCPACK wave function converter requires "
            "deactivatation of upstream patches",
        )
        conflicts(
            "@6.3:6.4.0 hdf5=serial",
            msg="QE-to-QMCPACK wave function converter only " "supported with parallel HDF5",
        )
        conflicts("@:7.0 hdf5=none", msg="QE-to-QMCPACK wave function converter requires HDF5")
        # QE > 7.0, the converter for QMCPACK can be built without hdf5 enabled in QE.
        # The converter for QMCPACK itself still needs hdf5 library
        with when("@7.0.1:"):
            # when QE doesn't use hdf5 library, the converter plugin still needs it
            depends_on("hdf5@1.8.16:+hl~mpi", when="hdf5=none")
            conflicts(
                "build_system=generic", msg="QE-to-QMCPACK wave function converter requires cmake"
            )

    # Enables building Electron-phonon Wannier 'epw.x' executable
    # http://epw.org.uk/Main/About
    variant("epw", default=True, description="Builds Electron-phonon Wannier executable")
    conflicts("~epw", when="build_system=cmake", msg="epw cannot be turned off when using CMake")

    with when("+epw"):
        # The first version of Q-E to feature integrated EPW is 6.0.0,
        # as per http://epw.org.uk/Main/DownloadAndInstall .
        # Complain if trying to install a version older than this.
        conflicts("@:5", msg="EPW only available from version 6.0.0 and on")

        # Below goes some constraints as shown in the link above.
        # Constraints may be relaxed as successful reports
        # of different compiler+mpi combinations arrive

        # TODO: enable building EPW when ~mpi and build_system=generic
        conflicts(
            "~mpi", when="build_system=generic", msg="EPW needs MPI when build_system=generic"
        )

        # EPW doesn't gets along well with OpenMPI 2.x.x
        conflicts("^openmpi@2.0.0:2", msg="OpenMPI version incompatible with EPW")

        # EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
        conflicts(
            "^openmpi@1.10.7%pgi@17.0:17.12", msg="PGI+OpenMPI version combo incompatible with EPW"
        )

    variant(
        "environ",
        default=False,
        when="build_system=generic",
        description="Enables support for introducing environment effects "
        "into atomistic first-principles simulations."
        "See http://quantum-environ.org/about.html",
    )

    variant(
        "gipaw",
        default=False,
        when="build_system=generic",
        description="Builds Gauge-Including Projector Augmented-Waves executable",
    )
    with when("+gipaw"):
        conflicts(
            "@:6.3", msg="gipaw standard support available for QE 6.3 or grater version only"
        )

    # Dependencies not affected by variants
    depends_on("blas")
    depends_on("lapack")
    depends_on("fftw-api@3")
    depends_on("git@2.13:", type="build")
    depends_on("m4", type="build")

    # CONFLICTS SECTION
    # Omitted for now due to concretizer bug
    # MKL with 64-bit integers not supported.
    # conflicts(
    #     '^mkl+ilp64',
    #     msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
    # )

    # PATCHES SECTION
    # THIRD-PARTY PATCHES
    # NOTE: *SOME* third-party patches will require deactivation of
    # upstream patches using `~patch` variant

    # Only CMake will work for @6.8: %aocc
    conflicts(
        "build_system=generic", when="@6.8: %aocc", msg="Please use CMake to build with AOCC"
    )

    conflicts("~openmp", when="^amdlibflame", msg="amdlibflame requires OpenMP")

    # QMCPACK converter patches for QE 6.8, 6.7, 6.4.1, 6.4, and 6.3
    conflicts(
        "@:6.2,6.5:6.6",
        when="+qmcpack",
        msg="QMCPACK converter NOT available for this version of QE",
    )

    # Internal compiler error gcc8 and a64fx, I check only 6.5 and 6.6
    conflicts(
        "@5.3:", when="%gcc@8 target=a64fx", msg="Internal compiler error with gcc8 and a64fx"
    )

    conflicts("@6.5:", when="+environ", msg="6.4.x is the latest QE series supported by Environ")

    # QE 7.1 fix post-processing install part 1/2
    # see: https://gitlab.com/QEF/q-e/-/merge_requests/2005
    patch_url = "https://gitlab.com/QEF/q-e/-/commit/4ca3afd4c6f27afcf3f42415a85a353a7be1bd37.diff"
    patch_checksum = "e54d33e36a2667bd1d7e358db9fa9d4d83085264cdd47e39ce88754452ae7700"
    patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake")

    # QE 7.1 fix post-processing install part 2/2
    # see: https://gitlab.com/QEF/q-e/-/merge_requests/2007
    patch_url = "https://gitlab.com/QEF/q-e/-/commit/481a001293de2f9eec8481e02d64f679ffd83ede.diff"
    patch_checksum = "5075f2df61ef5ff70f2ec3b52a113f5636fb07f5d3d4c0115931f9b95ed61c3e"
    patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake")

    # No patch needed for QMCPACK converter beyond 7.0
    # 7.0
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-7.0.diff"
    patch_checksum = "ef60641d8b953b4ba21d9c662b172611305bb63786996ad6e81e7609891677ff"
    patch(patch_url, sha256=patch_checksum, when="@7.0+qmcpack")

    # 6.8
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.8.diff"
    patch_checksum = "69f7fbd72aba810c35a0b034188e45bea8f9f11d3150c0715e1b3518d5c09248"
    patch(patch_url, sha256=patch_checksum, when="@6.8+qmcpack")

    # 6.7
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff"
    patch_checksum = "72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5"
    patch(patch_url, sha256=patch_checksum, when="@6.7+qmcpack")

    # 6.4.1
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff"
    patch_checksum = "57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2"
    patch(patch_url, sha256=patch_checksum, when="@6.4.1+qmcpack")
    # 6.4
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff"
    patch_checksum = "ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994"
    patch(patch_url, sha256=patch_checksum, when="@=6.4+qmcpack")
    # 6.3
    patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff"
    patch_checksum = "2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13"
    patch(patch_url, sha256=patch_checksum, when="@6.3+qmcpack")

    # ELPA
    patch("dspev_drv_elpa.patch", when="@6.1.0:+elpa ^elpa@2016.05.004")
    patch("dspev_drv_elpa.patch", when="@6.1.0:+elpa ^elpa@2016.05.003")

    # QE UPSTREAM PATCHES
    # QE 6.6 fix conpile error when FFT_LIBS is specified.
    patch(
        "https://gitlab.com/QEF/q-e/-/commit/cf1fedefc20d39f5cd7551ded700ea4c77ad6e8f.diff",
        sha256="8f179663a8d031aff9b1820a32449942281195b6e7b1ceaab1f729651b43fa58",
        when="+patch@6.6",
    )
    # QE 6.5 INTENT(OUT) without settig value in tetra_weights_only(..., ef):
    # For Fujitsu compiler
    patch(
        "https://gitlab.com/QEF/q-e/-/commit/8f096b53e75026701c681c508e2c24a9378c0950.diff",
        sha256="f4f1cce4182b57ac797c8f6ec8460fe375ee96385fcd8f6a61e1460bc957eb67",
        when="+patch@6.5",
    )
    # QE 6.5 Fix INTENT
    # For Fujitsu compiler
    patch(
        "https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff",
        sha256="b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c",
        when="+patch@6.5",
    )
    # QE 6.3 requires multiple patches to fix MKL detection
    # There may still be problems on Mac with MKL detection
    patch(
        "https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff",
        sha256="bc8c5b8523156cee002d97dab42a5976dffae20605da485a427b902a236d7e6b",
        when="+patch@=6.3",
    )

    # QE 6.3 `make install` broken and a patch must be applied
    patch(
        "https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff",
        sha256="b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca",
        when="+patch@=6.3",
    )

    # QE 6.4.1 patch to work around configure issues that only appear in the
    # Spack environment. We now are able to support:
    # `spack install qe~mpi~scalapack hdf5=serial`
    patch(
        "https://gitlab.com/QEF/q-e/commit/5fb1195b0844e1052b7601f18ab5c700f9cbe648.diff",
        sha256="b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f",
        when="+patch@6.4.1:6.5.0",
    )

    # QE 6.4.1 Fix intent for Fujitsu compiler
    patch("fj-intent.6.4.1.patch", when="+patch@6.4.1")
    # QE 6.4.1 Fix intent
    patch(
        "https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff",
        sha256="b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c",
        when="+patch@6.4.1",
    )

    # QE 6.4.1 Small fixes for XLF compilation
    patch(
        "https://gitlab.com/QEF/q-e/-/commit/cf088926d68792cbaea48960c222e336a3965df6.diff",
        sha256="bbceba1fb08d01d548d4393bbcaeae966def13f75884268a0f84448457b8eaa3",
        when="+patch@6.4.1:6.5.0",
    )

    # Patch automake configure for AOCC compilers
    patch("configure_aocc.patch", when="@6.7 %aocc")

    # Configure updated to work with NVIDIA compilers
    patch("nvhpc.patch", when="@6.5 %nvhpc")

    # Configure updated to work with Fujitsu compilers
    patch("fj.6.5.patch", when="@6.5+patch %fj")
    patch("fj.6.6.patch", when="@6.6:6.7+patch %fj")

    # extlibs_makefile updated to work with fujitsu compilers
    patch("fj-fox.patch", when="+patch %fj")


class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
    def cmake_args(self):
        spec = self.spec

        cmake_args = [
            self.define_from_variant("QE_ENABLE_MPI", "mpi"),
            self.define_from_variant("QE_ENABLE_OPENMP", "openmp"),
            self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"),
            self.define_from_variant("QE_ENABLE_ELPA", "elpa"),
            self.define_from_variant("QE_ENABLE_LIBXC", "libxc"),
            self.define_from_variant("QE_ENABLE_CUDA", "cuda"),
            self.define_from_variant("QE_ENABLE_PROFILE_NVTX", "nvtx"),
            self.define_from_variant("QE_ENABLE_MPI_GPU_AWARE", "mpigpu"),
        ]

        if "+cuda" in self.spec:
            cmake_args.append(self.define("QE_ENABLE_OPENACC", True))

        # QE prefers taking MPI compiler wrappers as CMake compilers.
        if "+mpi" in spec:
            cmake_args.append(self.define("CMAKE_C_COMPILER", spec["mpi"].mpicc))
            cmake_args.append(self.define("CMAKE_Fortran_COMPILER", spec["mpi"].mpifc))

        if not spec.satisfies("hdf5=none"):
            cmake_args.append(self.define("QE_ENABLE_HDF5", True))

        if "+qmcpack" in spec:
            cmake_args.append(self.define("QE_ENABLE_PW2QMCPACK", True))

        if "^armpl-gcc" in spec or "^acfl" in spec:
            cmake_args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";")))
            cmake_args.append(self.define("LAPACK_LIBRARIES", spec["lapack"].libs.joined(";")))
            # Up to q-e@7.1 set BLA_VENDOR to All to force detection of vanilla scalapack
            if spec.satisfies("@:7.1"):
                cmake_args.append(self.define("BLA_VENDOR", "All"))

        return cmake_args


class GenericBuilder(spack.build_systems.generic.GenericBuilder):
    def install(self, pkg, spec, prefix):
        prefix_path = prefix.bin if "@:5.4.0" in spec else prefix
        options = ["-prefix={0}".format(prefix_path)]

        # This additional flag is needed anytime the target architecture
        # does not match the host architecture, which results in a binary that
        # configure cannot execute on the login node. This is how we detect
        # cross compilation: If the platform is NOT either Linux or Darwin
        # and the target=backend, that we are in the cross-compile scenario
        # scenario. This should cover Cray, BG/Q, and other custom platforms.
        # The other option is to list out all the platform where you would be
        # cross compiling explicitly.
        if not (spec.satisfies("platform=linux") or spec.satisfies("platform=darwin")):
            if spec.satisfies("target=backend"):
                options.append("--host")

        # QE autoconf compiler variables has some limitations:
        # 1. There is no explicit MPICC variable so we must re-purpose
        #    CC for the case of MPI.
        # 2. F90 variable is set to be consistent with MPIF90 wrapper
        # 3. If an absolute path for F90 is set, the build system breaks.
        #
        # Thus, due to 2. and 3. the F90 variable is not explictly set
        # because it would be mostly pointless and could lead to erroneous
        # behaviour.
        if "+mpi" in spec:
            mpi = spec["mpi"]
            options.append("--enable-parallel=yes")
            options.append("MPIF90={0}".format(mpi.mpifc))
            options.append("CC={0}".format(mpi.mpicc))
        else:
            options.append("--enable-parallel=no")
            options.append("CC={0}".format(env["SPACK_CC"]))

        options.append("F77={0}".format(env["SPACK_F77"]))
        options.append("F90={0}".format(env["SPACK_FC"]))

        if "+openmp" in spec:
            options.append("--enable-openmp")

        # QE external BLAS, FFT, SCALAPACK detection is a bit tricky.
        # More predictable to pass in the correct link line to QE.
        # If external detection of BLAS, LAPACK and FFT fails, QE
        # is supposed to revert to internal versions of these libraries
        # instead -- but more likely it will pickup versions of these
        # libraries found in its the system path, e.g. Red Hat or
        # Ubuntu's FFTW3 package.

        # FFT
        # FFT detection gets derailed if you pass into the CPPFLAGS, instead
        # you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory.
        # QE supports an internal FFTW2, but only an external FFTW3 interface.

        if "^mkl" in spec:
            # A seperate FFT library is not needed when linking against MKL
            options.append("FFTW_INCLUDE={0}".format(join_path(env["MKLROOT"], "include/fftw")))
        if "^fftw@3:" in spec:
            fftw_prefix = spec["fftw"].prefix
            options.append("FFTW_INCLUDE={0}".format(fftw_prefix.include))
            if "+openmp" in spec:
                fftw_ld_flags = spec["fftw:openmp"].libs.ld_flags
            else:
                fftw_ld_flags = spec["fftw"].libs.ld_flags
            options.append("FFT_LIBS={0}".format(fftw_ld_flags))

        if "^amdfftw" in spec:
            fftw_prefix = spec["amdfftw"].prefix
            options.append("FFTW_INCLUDE={0}".format(fftw_prefix.include))
            if "+openmp" in spec:
                fftw_ld_flags = spec["amdfftw:openmp"].libs.ld_flags
            else:
                fftw_ld_flags = spec["amdfftw"].libs.ld_flags
            options.append("FFT_LIBS={0}".format(fftw_ld_flags))

        # External BLAS and LAPACK requires the correct link line into
        # BLAS_LIBS, do no use LAPACK_LIBS as the autoconf scripts indicate
        # that this variable is largely ignored/obsolete.

        # For many Spack packages, lapack.libs = blas.libs, hence it will
        # appear twice in in link line but this is harmless
        lapack_blas = spec["lapack"].libs + spec["blas"].libs

        # qe-6.5 fails to detect MKL for FFT if BLAS_LIBS is set due to
        # an unfortunate upsteam change in their autoconf/configure:
        # - qe-6.5/install/m4/x_ac_qe_blas.m4 only sets 'have_blas'
        #   but no 'have_mkl' if BLAS_LIBS is set (which seems to be o.k.)
        # - however, qe-6.5/install/m4/x_ac_qe_fft.m4 in 6.5 unfortunately
        #   relies on x_ac_qe_blas.m4 to detect MKL and set 'have_mkl'
        # - qe-5.4 up to 6.4.1 had a different logic and worked fine with
        #   BLAS_LIBS being set
        # However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
        # MKLROOT is set (which SPACK does automatically for ^mkl)
        if spec.satisfies("@:6.4"):  # set even if MKL is selected
            options.append("BLAS_LIBS={0}".format(lapack_blas.ld_flags))
        else:  # behavior changed at 6.5 and later
            if not spec.satisfies("^mkl"):
                options.append("BLAS_LIBS={0}".format(lapack_blas.ld_flags))

        if "+scalapack" in spec:
            if "^mkl" in spec:
                if "^openmpi" in spec:
                    scalapack_option = "yes"
                else:  # mpich, intel-mpi
                    scalapack_option = "intel"
            else:
                scalapack_option = "yes"
            options.append("--with-scalapack={0}".format(scalapack_option))
            scalapack_lib = spec["scalapack"].libs
            options.append("SCALAPACK_LIBS={0}".format(scalapack_lib.ld_flags))

        if "+libxc" in spec:
            options.append("--with-libxc=yes")
            options.append("--with-libxc-prefix={0}".format(spec["libxc"].prefix))

        if "+elpa" in spec:
            # Spec for elpa
            elpa = spec["elpa"]

            # Compute the include directory from there: versions
            # of espresso prior to 6.1 requires -I in front of the directory
            elpa_include = "" if "@6.1:" in spec else "-I"
            elpa_include += join_path(elpa.headers.directories[0], "modules")

            options.extend(
                [
                    "--with-elpa-include={0}".format(elpa_include),
                    "--with-elpa-version={0}".format(elpa.version.version[0]),
                ]
            )

            elpa_suffix = "_openmp" if "+openmp" in elpa else ""

            # Currently AOCC support only static libraries of ELPA
            if "%aocc" in spec:
                options.extend(
                    [
                        "--with-elpa-lib={0}".format(
                            join_path(
                                elpa.prefix.lib,
                                "libelpa{elpa_suffix}.a".format(elpa_suffix=elpa_suffix),
                            )
                        )
                    ]
                )
            else:
                options.extend(["--with-elpa-lib={0}".format(elpa.libs[0])])

        if spec.variants["hdf5"].value != "none":
            options.append("--with-hdf5={0}".format(spec["hdf5"].prefix))
            if spec.satisfies("@6.4.1,6.5"):
                options.extend(
                    [
                        "--with-hdf5-include={0}".format(spec["hdf5"].headers.directories[0]),
                        "--with-hdf5-libs={0}".format(spec["hdf5:hl,fortran"].libs.ld_flags),
                    ]
                )

        configure(*options)

        # Filter file must be applied after configure executes
        # QE 6.1.0 to QE 6.4 have `-L` missing in front of zlib library
        # This issue is backported through an internal patch in 6.4.1, but
        # can't be applied to the '+qmcpack' variant
        if spec.variants["hdf5"].value != "none":
            if spec.satisfies("@6.1.0:6.4.0") or (spec.satisfies("@6.4.1") and "+qmcpack" in spec):
                make_inc = join_path(self.pkg.stage.source_path, "make.inc")
                zlib_libs = spec["zlib-api"].prefix.lib + " -lz"
                filter_file(zlib_libs, format(spec["zlib-api"].libs.ld_flags), make_inc)

        # QE 6.8 and later has parallel builds fixed
        if spec.satisfies("@:6.7"):
            parallel_build_on = False
        else:
            parallel_build_on = True

        if "+epw" in spec:
            make("all", "epw", parallel=parallel_build_on)
        else:
            make("all", parallel=parallel_build_on)

        if "+gipaw" in spec:
            make("gipaw", parallel=False)

        if "+environ" in spec:
            addsonpatch = Executable("./install/addsonpatch.sh")
            environpatch = Executable("./Environ/patches/environpatch.sh")
            makedeps = Executable("./install/makedeps.sh")

            addsonpatch("Environ", "Environ/src", "Modules", "-patch")

            environpatch("-patch")

            makedeps()

            make("pw", parallel=parallel_build_on)

        if "platform=darwin" in spec:
            mkdirp(prefix.bin)
            install("bin/*.x", prefix.bin)
        else:
            make("install")