261 lines
10 KiB
Python
261 lines
10 KiB
Python
# Copyright Spack Project Developers. See COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class Elk(MakefilePackage):
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"""An all-electron full-potential linearised augmented-plane wave
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(FP-LAPW) code with many advanced features."""
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homepage = "https://elk.sourceforge.io/"
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url = "https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz"
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license("LGPL-3.0-or-later")
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version("10.2.4", sha256="015e1d2a04a6c8335af2e5f5adaae143c6c0287f34772e069834a691bb15ac9d")
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version("9.6.8", sha256="d5b60406744a13be42a258a6efd9545ce38a7006d8e76e40e3770368e05c1dae")
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version("8.8.26", sha256="f0d397a0e2fd8b6f74bc9fccc03fae701bb348e3f08ca143d41757f5f6cf794a")
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version("8.3.22", sha256="1c31f09b7c09d6b24e775d4f0d5e1e8871f95a7656ee4ca21ac17dbe7ea16277")
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version("7.2.42", sha256="73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6")
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version("7.1.14", sha256="7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2")
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version("7.0.12", sha256="9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01")
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version(
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"3.3.17",
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sha256="c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73",
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deprecated=True,
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)
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depends_on("c", type="build") # generated
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depends_on("fortran", type="build") # generated
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# what linear algebra packages to use? the choices are
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# internal - use internal libraries
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# generic - use spack-provided blas and lapack
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# openblas - use openblas specifically, with special support for multithreading.
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# mkl - use mkl specifically, with special support for multithreading
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# should be used with fft=mkl
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# blis - use internal lapack and blas implementation from blis
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variant(
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"linalg",
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default="generic",
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multi=False,
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description="Build with custom BLAS library",
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values=("internal", "generic", "openblas", "mkl", "blis"),
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)
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# what FFT package to use? The choices are
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# internal - use internal library
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# fftw - fftw3 with special code
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# mkl - use mklr with fft code
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# should be used with linalg=mkls
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variant(
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"fft",
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default="fftw",
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multi=False,
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description="Build with custom FFT library",
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values=("internal", "fftw", "mkl"),
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)
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# check that if fft=mkl then linalg=mkl and vice versa.
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conflicts("linalg=mkl", when="fft=fftw")
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conflicts("linalg=mkl", when="fft=internal")
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conflicts("linalg=blis", when="@:3")
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conflicts("fft=mkl", when="linalg=internal")
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conflicts("fft=mkl", when="linalg=generic")
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conflicts("fft=mkl", when="linalg=openblas")
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conflicts("fft=mkl", when="linalg=blis")
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conflicts("linalg=internal", when="@8.6:", msg="Internal BLAS is not supported")
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conflicts("fft=internal", when="@8.6:", msg="Internal FFTW is not supported")
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conflicts("libxc@:6", when="@10:", msg="Versions >= 10 requires libxc >= 7")
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conflicts("libxc@7:", when="@:9", msg="Versions <=9 requires libxc =< 6")
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variant("mpi", default=True, description="Enable MPI parallelism")
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variant("openmp", default=True, description="Enable OpenMP support")
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variant("libxc", default=True, description="Link to Libxc functional library")
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variant("w90", default=False, description="wannier90 support, requires wannier90 library")
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depends_on("blas", when="linalg=generic")
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depends_on("lapack", when="linalg=generic")
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depends_on("mkl", when="linalg=mkl")
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with when("linalg=mkl +openmp"):
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depends_on("intel-mkl threads=openmp", when="^[virtuals=mkl] intel-mkl")
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depends_on("intel-oneapi-mkl threads=openmp", when="^[virtuals=mkl] intel-oneapi-mkl")
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depends_on(
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"intel-parallel-studio threads=openmp", when="^[virtuals=mkl] intel-parallel-studio"
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)
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depends_on("openblas", when="linalg=openblas")
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depends_on("openblas threads=openmp", when="linalg=openblas +openmp")
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depends_on("blis", when="linalg=blis")
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depends_on("blis threads=openmp", when="linalg=blis +openmp")
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depends_on("fftw", when="fft=fftw")
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depends_on("fftw +openmp", when="fft=fftw +openmp")
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depends_on("mkl", when="fft=mkl")
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depends_on("mpi@2:", when="+mpi")
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depends_on("libxc@7:", when="@10:+libxc")
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depends_on("libxc@6:", when="@:9+libxc")
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depends_on("libxc@5:", when="@:7+libxc")
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depends_on("libxc@:3", when="@:3+libxc")
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depends_on("wannier90", when="+w90")
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# Cannot be built in parallel
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parallel = False
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def edit(self, spec, prefix):
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if spec.satisfies("@8.6:"):
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libxc_env_var_src = "SRC_LIBXC"
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libxc_env_var_lib = "LIB_LIBXC"
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else:
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libxc_env_var_src = "SRC_libxc"
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libxc_env_var_lib = "LIB_libxc"
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# Dictionary of configuration options with default values assigned
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config = {
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"MAKE": "make",
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"AR": "ar",
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"LIB_LPK": "lapack.a blas.a",
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"LIB_FFT": "fftlib.a",
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"SRC_MPI": "mpi_stub.f90",
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"SRC_MKL": "mkl_stub.f90",
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"SRC_OBLAS": "oblas_stub.f90",
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"SRC_OMP": "omp_stub.f90",
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"SRC_BLIS": "blis_stub.f90",
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libxc_env_var_src: "libxcifc_stub.f90",
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"SRC_FFT": "zfftifc.f90",
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"SRC_W90S": "w90_stub.f90",
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"F90": spack_fc,
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"F77": spack_f77,
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}
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# Compiler-specific flags
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flags = ""
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if self.compiler.name == "intel":
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flags = "-O3 -ip -unroll -no-prec-div"
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elif self.compiler.name == "gcc":
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flags = "-O3 -ffast-math -funroll-loops"
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if spec.satisfies("%gcc@10:"):
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flags += " -fallow-argument-mismatch "
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elif self.compiler.name == "g95":
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flags = "-O3 -fno-second-underscore"
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elif self.compiler.name == "nag":
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flags = "-O4 -kind=byte -dusty -dcfuns"
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elif self.compiler.name == "xl":
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flags = "-O3"
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config["F90_OPTS"] = flags
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config["F77_OPTS"] = flags
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if spec.satisfies("+mpi"):
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config["F90"] = spec["mpi"].mpifc
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config["F77"] = spec["mpi"].mpif77
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config["SRC_MPI"] = " "
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else:
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config["F90"] = spack_fc
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config["F77"] = spack_f77
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config["SRC_MPI"] = "mpi_stub.f90"
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# OpenMP support
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if spec.satisfies("+openmp"):
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config["F90_OPTS"] += " " + self.compiler.openmp_flag
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config["F77_OPTS"] += " " + self.compiler.openmp_flag
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config["SRC_OMP"] = " "
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# BLAS/LAPACK support
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# Note: openblas must be compiled with OpenMP support
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# if the +openmp variant is chosen
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if spec.satisfies("linalg=internal"):
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self.build_targets.append("blas")
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self.build_targets.append("lapack")
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if spec.satisfies("linalg=generic"):
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blas = spec["blas"].libs.joined()
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lapack = spec["lapack"].libs.joined()
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config["LIB_LPK"] = " ".join([lapack, blas])
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if spec.satisfies("linalg=openblas"):
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config["LIB_LPK"] = spec["openblas"].libs.ld_flags
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config["SRC_OBLAS"] = " "
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if spec.satisfies("linalg=mkl"):
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config["LIB_LPK"] = spec["mkl"].libs.ld_flags
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config["SRC_MKL"] = " "
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if spec.satisfies("linalg=blis"):
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config["LIB_LPK"] = " ".join(["lapack.a ", spec["blis"].libs.ld_flags])
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config["SRC_BLIS"] = " "
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# FFT
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if spec.satisfies("fft=internal"):
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self.build_targets.append("fft")
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elif spec.satisfies("fft=fftw"):
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config["LIB_FFT"] = spec["fftw"].libs.ld_flags
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config["SRC_FFT"] = "zfftifc_fftw.f90"
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if spec.satisfies("@8.6:"):
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config["LIB_FFT"] += " -lfftw3f"
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config["SRC_FFT"] += " cfftifc_fftw.f90"
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elif spec.satisfies("fft=mkl"):
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config["LIB_FFT"] = spec["mkl"].libs.ld_flags
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config["SRC_FFT"] = "mkl_dfti.f90 zfftifc_mkl.f90"
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if spec.satisfies("@8.6:"):
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config["SRC_FFT"] += " cfftifc_mkl.f90"
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cp = which("cp")
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mkl_prefix = spec["mkl"].prefix
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if spec.satisfies("^intel-mkl"):
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mkl_prefix = mkl_prefix.mkl
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cp(
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join_path(mkl_prefix.include, "mkl_dfti.f90"),
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join_path(self.build_directory, "src"),
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)
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if spec.satisfies("@8.6:"):
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config["F90_LIB"] = " ".join([config["LIB_LPK"], config["LIB_FFT"]])
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del config["LIB_LPK"]
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del config["LIB_FFT"]
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# Define targets
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self.build_targets.append("elk")
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print(self.build_targets)
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# Libxc support
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if spec.satisfies("+libxc"):
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if self.spec.satisfies("@10:"):
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config[libxc_env_var_lib] = join_path(spec["libxc"].prefix.lib, "libxcf03.so")
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else:
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config[libxc_env_var_lib] = join_path(spec["libxc"].prefix.lib, "libxcf90.so")
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_libxc_lib = join_path(spec["libxc"].prefix.lib, "libxc.so")
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config[libxc_env_var_lib] += f" {_libxc_lib}"
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if self.spec.satisfies("@10:"):
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config[libxc_env_var_src] = "libxcf03.f90 libxcifc.f90"
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elif self.spec.satisfies("@7:9"):
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config[libxc_env_var_src] = "libxcf90.f90 libxcifc.f90"
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else:
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config[libxc_env_var_src] = "libxc_funcs.f90 libxc.f90 libxcifc.f90"
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# Write configuration options to include file
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with open("make.inc", "w") as inc:
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for key in config:
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inc.write("{0} = {1}\n".format(key, config[key]))
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def build(self, spec, prefix):
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with working_dir(self.build_directory + "/src"):
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make(*self.build_targets)
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make("-C", "eos")
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make("-C", "spacegroup")
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def install(self, spec, prefix):
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# The Elk Makefile does not provide an install target
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mkdir(prefix.bin)
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install("src/elk", prefix.bin)
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install("src/eos/eos", prefix.bin)
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install("src/spacegroup/spacegroup", prefix.bin)
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install_tree("examples", join_path(prefix, "examples"))
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install_tree("species", join_path(prefix, "species"))
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@on_package_attributes(run_tests=True)
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def check(self):
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with working_dir("{0}/tests".format(self.build_directory)):
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bash = which("bash")
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bash("./test.sh")
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