74172fb9d2
The ^mkl pattern was used to refer to three packages even though none of software using it was depending on "mkl". This pattern, which follows Hyrum's law, is now being removed in favor of a more explicit one. In this PR gromacs, abinit, lammps, and quantum-espresso are modified. Intel packages are also modified to provide "lapack" and "blas" together.
646 lines
29 KiB
Python
646 lines
29 KiB
Python
# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import spack.build_systems.cmake
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import spack.build_systems.generic
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from spack.package import *
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class QuantumEspresso(CMakePackage, Package):
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"""Quantum ESPRESSO is an integrated suite of Open-Source computer codes
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for electronic-structure calculations and materials modeling at the
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nanoscale. It is based on density-functional theory, plane waves, and
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pseudopotentials.
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"""
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homepage = "http://quantum-espresso.org"
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url = "https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.gz"
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git = "https://gitlab.com/QEF/q-e.git"
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maintainers("ye-luo", "bellenlau", "tgorni")
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build_system(conditional("cmake", when="@6.8:"), "generic", default="cmake")
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version("develop", branch="develop")
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version("7.2", sha256="b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0")
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version("7.1", sha256="d56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6")
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version("7.0", sha256="85beceb1aaa1678a49e774c085866d4612d9d64108e0ac49b23152c8622880ee")
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version("6.8", sha256="654855c69864de7ece5ef2f2c0dea2d32698fe51192a8646b1555b0c57e033b2")
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version(
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"6.7",
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sha256="fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315",
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url="https://gitlab.com/QEF/q-e/-/archive/qe-6.7MaX-Release/q-e-qe-6.7MaX-Release.tar.gz",
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)
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version("6.6", sha256="924656cb083f52e5d2fe71ade05881389dac64b45316f1bdd6dee1c6170a672c")
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version("6.5", sha256="258b2a8a6280e86dad779e5c56356d8b35dc96d12ff33dabeee914bc03d6d602")
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version("6.4.1", sha256="b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08")
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version("6.4", sha256="781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe")
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version("6.3", sha256="4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c")
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version("6.2.1", sha256="11fe24b4a9d85834f8b6d429baebed8b360a685ecfae222887ed451e118a9156")
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version("6.2.0", sha256="e204df367c8ea1a50c7534b44481841d835a542a23ae71c3e33ad712fc636c8b")
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version("6.1.0", sha256="fd2c2eb346b3ca8f08138df5ef3f69b466c256d2119db40eea1b578b0a42c66e")
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version("6.0.0", sha256="bc77d9553bf5a9253ae74058dffb1d6e5fb61093188e78d3b8d8564755136f19")
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version("5.4", sha256="e3993fccae9cea04a5c6492e8b961a053a63727051cb5c4eb6008f62cda8f335")
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version("5.3", sha256="3b26038efb9e3f8ac7a2b950c31d8c29169a3556c0b68c299eb88a4be8dc9048")
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resource(
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name="environ",
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git="https://github.com/environ-developers/Environ.git",
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tag="v1.1",
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when="@6.3:6.4 +environ",
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destination=".",
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)
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resource(
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name="environ",
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git="https://github.com/environ-developers/Environ.git",
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tag="v1.0",
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when="@6.2.1:6.2 +environ",
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destination=".",
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)
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with when("build_system=cmake"):
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depends_on("cmake@3.14.0:", type="build")
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variant("libxc", default=False, description="Uses libxc")
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depends_on("libxc@5.1.2:", when="+libxc")
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variant("openmp", default=True, description="Enables OpenMP support")
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# Need OpenMP threaded FFTW and BLAS libraries when configured
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# with OpenMP support
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with when("+openmp"):
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depends_on("fftw+openmp", when="^fftw")
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depends_on("amdfftw+openmp", when="^amdfftw")
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depends_on("openblas threads=openmp", when="^openblas")
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depends_on("amdblis threads=openmp", when="^amdblis")
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depends_on("intel-mkl threads=openmp", when="^intel-mkl")
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depends_on("armpl-gcc threads=openmp", when="^armpl-gcc")
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depends_on("acfl threads=openmp", when="^acfl")
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# Add Cuda Fortran support
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# depends on NVHPC compiler, not directly on CUDA toolkit
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with when("%nvhpc"):
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variant("cuda", default=False, description="Build with CUDA Fortran")
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with when("+cuda"):
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# GPUs are enabled since v6.6
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conflicts("@:6.5")
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# cuda version >= 10.1
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# conflicts("cuda@:10.0.130")
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# bugs with following nvhpcsdk versions and +openmp
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with when("+openmp"):
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conflicts(
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"%nvhpc@21.11:22.3",
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msg="bugs with NVHPCSDK from v21.11 to v22.3, OpenMP and GPU",
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)
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# only cmake is supported
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conflicts("build_system=generic", msg="Only CMake supported for GPU-enabled version")
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# NVTX variant for profiling
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# requires linking to CUDA runtime APIs , handled by CMake
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variant("nvtx", default=False, description="Enables NVTX markers for profiling")
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with when("+nvtx~cuda"):
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depends_on("cuda")
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# Apply upstream patches by default. Variant useful for 3rd party
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# patches which are incompatible with upstream patches
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desc = "Apply recommended upstream patches. May need to be set "
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desc = desc + "to False for third party patches or plugins"
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variant("patch", default=True, description=desc)
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variant("mpi", default=True, description="Builds with mpi support")
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with when("+mpi"):
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depends_on("mpi")
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variant("scalapack", default=True, description="Enables scalapack support")
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with when("%nvhpc+cuda"):
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# add mpi_gpu_aware variant, False by default
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variant("mpigpu", default=False, description="Enables GPU-aware MPI operations")
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with when("+scalapack"):
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depends_on("scalapack")
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variant("elpa", default=False, description="Uses elpa as an eigenvalue solver")
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with when("+elpa"):
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# CMake builds only support elpa without openmp
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depends_on("elpa~openmp", when="build_system=cmake")
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with when("build_system=generic"):
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depends_on("elpa+openmp", when="+openmp")
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depends_on("elpa~openmp", when="~openmp")
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# Elpa is formally supported by @:5.4.0, but QE configure searches
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# for it in the wrong folders (or tries to download it within
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# the build directory). Instead of patching Elpa to provide the
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# folder QE expects as a link, we issue a conflict here.
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conflicts("@:5.4.0", msg="+elpa requires QE >= 6.0")
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# Support for HDF5 has been added starting in version 6.1.0 and is
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# still experimental, therefore we default to False for the variant
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variant(
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"hdf5",
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default="none",
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description="Orbital and density data I/O with HDF5",
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values=("parallel", "serial", "none"),
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multi=False,
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)
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# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
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depends_on("hdf5@1.8.16:+fortran+hl+mpi", when="hdf5=parallel")
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depends_on("hdf5@1.8.16:+fortran+hl~mpi", when="hdf5=serial")
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# HDF5 support introduced in 6.1.0, but the configure had some limitations.
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# In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack
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# package for the default variant. This is only for hdf5=parallel variant.
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# Support, for hdf5=serial was introduced in 6.4.1 but required a patch
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# for the serial (no MPI) case. This patch was to work around an issue
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# that only manifested itself inside the Spack environment.
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conflicts(
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"hdf5=parallel", when="@:6.0", msg="parallel HDF5 support only in QE 6.1.0 and later"
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)
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conflicts("hdf5=serial", when="@:6.4.0", msg="serial HDF5 support only in QE 6.4.1 and later")
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conflicts("hdf5=parallel", when="~mpi", msg="parallel HDF5 requires MPI support")
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# QMCPACK converter patch
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# https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso
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variant("qmcpack", default=False, description="Build QE-to-QMCPACK wave function converter")
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with when("+qmcpack"):
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# Some QMCPACK converters are incompatible with upstream patches.
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# HDF5 is a hard requirement. Need to do two HDF5 cases explicitly
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# since Spack lacks support for expressing NOT operation.
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conflicts(
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"@6.4+patch",
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msg="QE-to-QMCPACK wave function converter requires "
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"deactivatation of upstream patches",
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)
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conflicts(
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"@6.3:6.4.0 hdf5=serial",
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msg="QE-to-QMCPACK wave function converter only " "supported with parallel HDF5",
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)
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conflicts("@:7.0 hdf5=none", msg="QE-to-QMCPACK wave function converter requires HDF5")
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# QE > 7.0, the converter for QMCPACK can be built without hdf5 enabled in QE.
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# The converter for QMCPACK itself still needs hdf5 library
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with when("@7.0.1:"):
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# when QE doesn't use hdf5 library, the converter plugin still needs it
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depends_on("hdf5@1.8.16:+hl~mpi", when="hdf5=none")
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conflicts(
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"build_system=generic", msg="QE-to-QMCPACK wave function converter requires cmake"
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)
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# Enables building Electron-phonon Wannier 'epw.x' executable
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# http://epw.org.uk/Main/About
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variant("epw", default=True, description="Builds Electron-phonon Wannier executable")
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conflicts("~epw", when="build_system=cmake", msg="epw cannot be turned off when using CMake")
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with when("+epw"):
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# The first version of Q-E to feature integrated EPW is 6.0.0,
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# as per http://epw.org.uk/Main/DownloadAndInstall .
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# Complain if trying to install a version older than this.
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conflicts("@:5", msg="EPW only available from version 6.0.0 and on")
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# Below goes some constraints as shown in the link above.
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# Constraints may be relaxed as successful reports
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# of different compiler+mpi combinations arrive
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# TODO: enable building EPW when ~mpi and build_system=generic
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conflicts(
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"~mpi", when="build_system=generic", msg="EPW needs MPI when build_system=generic"
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)
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# EPW doesn't gets along well with OpenMPI 2.x.x
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conflicts("^openmpi@2.0.0:2", msg="OpenMPI version incompatible with EPW")
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# EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
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conflicts(
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"^openmpi@1.10.7%pgi@17.0:17.12", msg="PGI+OpenMPI version combo incompatible with EPW"
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)
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variant(
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"environ",
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default=False,
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when="build_system=generic",
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description="Enables support for introducing environment effects "
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"into atomistic first-principles simulations."
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"See http://quantum-environ.org/about.html",
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)
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variant(
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"gipaw",
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default=False,
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when="build_system=generic",
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description="Builds Gauge-Including Projector Augmented-Waves executable",
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)
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with when("+gipaw"):
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conflicts(
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"@:6.3", msg="gipaw standard support available for QE 6.3 or grater version only"
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)
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# Dependencies not affected by variants
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depends_on("blas")
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depends_on("lapack")
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depends_on("fftw-api@3")
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depends_on("git@2.13:", type="build")
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depends_on("m4", type="build")
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# If the Intel suite is used for Lapack, it must be used for fftw and vice-versa
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for _intel_pkg in INTEL_MATH_LIBRARIES:
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requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack] {_intel_pkg}")
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requires(f"^[virtuals=lapack] {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}")
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# CONFLICTS SECTION
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# Omitted for now due to concretizer bug
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# MKL with 64-bit integers not supported.
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# conflicts(
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# '^mkl+ilp64',
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# msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
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# )
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# PATCHES SECTION
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# THIRD-PARTY PATCHES
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# NOTE: *SOME* third-party patches will require deactivation of
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# upstream patches using `~patch` variant
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# Only CMake will work for @6.8: %aocc
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conflicts(
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"build_system=generic", when="@6.8: %aocc", msg="Please use CMake to build with AOCC"
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)
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conflicts("~openmp", when="^amdlibflame", msg="amdlibflame requires OpenMP")
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# QMCPACK converter patches for QE 6.8, 6.7, 6.4.1, 6.4, and 6.3
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conflicts(
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"@:6.2,6.5:6.6",
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when="+qmcpack",
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msg="QMCPACK converter NOT available for this version of QE",
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)
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# Internal compiler error gcc8 and a64fx, I check only 6.5 and 6.6
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conflicts(
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"@5.3:", when="%gcc@8 target=a64fx", msg="Internal compiler error with gcc8 and a64fx"
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)
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conflicts("@6.5:", when="+environ", msg="6.4.x is the latest QE series supported by Environ")
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# QE 7.1 fix post-processing install part 1/2
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# see: https://gitlab.com/QEF/q-e/-/merge_requests/2005
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patch_url = "https://gitlab.com/QEF/q-e/-/commit/4ca3afd4c6f27afcf3f42415a85a353a7be1bd37.diff"
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patch_checksum = "e54d33e36a2667bd1d7e358db9fa9d4d83085264cdd47e39ce88754452ae7700"
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patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake")
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# QE 7.1 fix post-processing install part 2/2
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# see: https://gitlab.com/QEF/q-e/-/merge_requests/2007
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patch_url = "https://gitlab.com/QEF/q-e/-/commit/481a001293de2f9eec8481e02d64f679ffd83ede.diff"
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patch_checksum = "5075f2df61ef5ff70f2ec3b52a113f5636fb07f5d3d4c0115931f9b95ed61c3e"
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patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake")
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# No patch needed for QMCPACK converter beyond 7.0
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# 7.0
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-7.0.diff"
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patch_checksum = "ef60641d8b953b4ba21d9c662b172611305bb63786996ad6e81e7609891677ff"
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patch(patch_url, sha256=patch_checksum, when="@7.0+qmcpack")
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# 6.8
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.8.diff"
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patch_checksum = "69f7fbd72aba810c35a0b034188e45bea8f9f11d3150c0715e1b3518d5c09248"
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patch(patch_url, sha256=patch_checksum, when="@6.8+qmcpack")
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# 6.7
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff"
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patch_checksum = "72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5"
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patch(patch_url, sha256=patch_checksum, when="@6.7+qmcpack")
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# 6.4.1
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff"
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patch_checksum = "57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2"
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patch(patch_url, sha256=patch_checksum, when="@6.4.1+qmcpack")
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# 6.4
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff"
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patch_checksum = "ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994"
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patch(patch_url, sha256=patch_checksum, when="@=6.4+qmcpack")
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# 6.3
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patch_url = "https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff"
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patch_checksum = "2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13"
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patch(patch_url, sha256=patch_checksum, when="@6.3+qmcpack")
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# ELPA
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patch("dspev_drv_elpa.patch", when="@6.1.0:+elpa ^elpa@2016.05.004")
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patch("dspev_drv_elpa.patch", when="@6.1.0:+elpa ^elpa@2016.05.003")
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# QE UPSTREAM PATCHES
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# QE 6.6 fix conpile error when FFT_LIBS is specified.
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patch(
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"https://gitlab.com/QEF/q-e/-/commit/cf1fedefc20d39f5cd7551ded700ea4c77ad6e8f.diff",
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sha256="8f179663a8d031aff9b1820a32449942281195b6e7b1ceaab1f729651b43fa58",
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when="+patch@6.6",
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)
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# QE 6.5 INTENT(OUT) without settig value in tetra_weights_only(..., ef):
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# For Fujitsu compiler
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patch(
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"https://gitlab.com/QEF/q-e/-/commit/8f096b53e75026701c681c508e2c24a9378c0950.diff",
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sha256="f4f1cce4182b57ac797c8f6ec8460fe375ee96385fcd8f6a61e1460bc957eb67",
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when="+patch@6.5",
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)
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# QE 6.5 Fix INTENT
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# For Fujitsu compiler
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patch(
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"https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff",
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sha256="b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c",
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when="+patch@6.5",
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)
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# QE 6.3 requires multiple patches to fix MKL detection
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|
# 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.
|
|
|
|
is_using_intel_libraries = spec["lapack"].name in INTEL_MATH_LIBRARIES
|
|
if is_using_intel_libraries:
|
|
# 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 is_using_intel_libraries:
|
|
options.append("BLAS_LIBS={0}".format(lapack_blas.ld_flags))
|
|
|
|
if "+scalapack" in spec:
|
|
if is_using_intel_libraries:
|
|
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")
|