# 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") license("GPL-2.0-only") 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") variant("fox", default=False, description="Enables FoX library") with when("+fox"): conflicts("@:7.1", msg="+fox variant requires QE >= 7.2") # 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, description="Builds Gauge-Including Projector Augmented-Waves executable", ) # 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") # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa for _intel_pkg in INTEL_MATH_LIBRARIES: requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack] {_intel_pkg}") requires(f"^[virtuals=lapack] {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}") # 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 # gipaw conflicts( "@:6.2", when="+gipaw", msg="gipaw standard support available for QE 6.3 or greater version only", ) conflicts("~fox", when="@7.2: +gipaw", msg="gipaw plugin requires FoX") conflicts("+gipaw build_system=cmake", when="@:7.1") # 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") # gipaw.x will only be installed with cmake if the qe-gipaw version is >= 5c4a4ce. patch("gipaw-eccee44.patch", when="@7.2+gipaw build_system=cmake") 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"), ] plugins = [] if "+fox" in spec: cmake_args.append(self.define("QE_ENABLE_FOX", True)) if "+gipaw" in spec: plugins.append("gipaw") 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: if spec.satisfies("@:7.0"): cmake_args.append(self.define("QE_ENABLE_PW2QMCPACK", True)) else: plugins.append("pw2qmcpack") 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")) if plugins: cmake_args.append(self.define("QE_ENABLE_PLUGINS", plugins)) 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 "+fox" in spec: options.append("--with-fox=yes") 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")