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# Copyright 2013-2024 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)
from spack.package import *
class Elk(MakefilePackage):
"""An all-electron full-potential linearised augmented-plane wave
(FP-LAPW) code with many advanced features."""
homepage = "https://elk.sourceforge.io/"
url = "https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz"
license("LGPL-3.0-or-later")
version("8.3.22", sha256="1c31f09b7c09d6b24e775d4f0d5e1e8871f95a7656ee4ca21ac17dbe7ea16277")
version("7.2.42", sha256="73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6")
version("7.1.14", sha256="7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2")
version("7.0.12", sha256="9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01")
version(
"3.3.17",
sha256="c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73",
deprecated=True,
)
# what linear algebra packages to use? the choices are
# internal - use internal libraries
# generic - use spack-provided blas and lapack
# openblas - use openblas specifically, with special support for multithreading.
# mkl - use mkl specifically, with special support for multithreading
# should be used with fft=mkl
# blis - use internal lapack and blas implementation from blis
variant(
"linalg",
default="internal",
multi=False,
description="Build with custom BLAS library",
values=("internal", "generic", "openblas", "mkl", "blis"),
)
# what FFT package to use? The choices are
# internal - use internal library
# fftw - fftw3 with special code
# mkl - use mklr with fft code
# should be used with linalg=mkls
variant(
"fft",
default="internal",
multi=False,
description="Build with custom FFT library",
values=("internal", "fftw", "mkl"),
)
# check that if fft=mkl then linalg=mkl and vice versa.
conflicts("linalg=mkl", when="fft=fftw")
conflicts("linalg=mkl", when="fft=internal")
conflicts("linalg=blis", when="@:3")
conflicts("fft=mkl", when="linalg=internal")
conflicts("fft=mkl", when="linalg=generic")
conflicts("fft=mkl", when="linalg=openblas")
conflicts("fft=mkl", when="linalg=blis")
variant("mpi", default=True, description="Enable MPI parallelism")
variant("openmp", default=True, description="Enable OpenMP support")
variant("libxc", default=True, description="Link to Libxc functional library")
variant("w90", default=False, description="wannier90 support, requires wannier90 library")
depends_on("blas", when="linalg=generic")
depends_on("lapack", when="linalg=generic")
depends_on("mkl", when="linalg=mkl")
with when("linalg=mkl +openmp"):
depends_on("intel-mkl threads=openmp", when="^[virtuals=mkl] intel-mkl")
depends_on("intel-oneapi-mkl threads=openmp", when="^[virtuals=mkl] intel-oneapi-mkl")
depends_on(
"intel-parallel-studio threads=openmp", when="^[virtuals=mkl] intel-parallel-studio"
)
depends_on("openblas", when="linalg=openblas")
depends_on("openblas threads=openmp", when="linalg=openblas +openmp")
depends_on("blis", when="linalg=blis")
depends_on("blis threads=openmp", when="linalg=blis +openmp")
depends_on("fftw", when="fft=fftw")
depends_on("fftw +openmp", when="fft=fftw +openmp")
depends_on("mkl", when="fft=mkl")
depends_on("mpi@2:", when="+mpi")
depends_on("libxc@5:", when="@7:+libxc")
depends_on("libxc@:3", when="@:3+libxc")
depends_on("wannier90", when="+w90")
# Cannot be built in parallel
parallel = False
def edit(self, spec, prefix):
# Dictionary of configuration options with default values assigned
config = {
"MAKE": "make",
"AR": "ar",
"LIB_LPK": "lapack.a blas.a",
"LIB_FFT": "fftlib.a",
"SRC_MPI": "mpi_stub.f90",
"SRC_MKL": "mkl_stub.f90",
"SRC_OBLAS": "oblas_stub.f90",
"SRC_OMP": "omp_stub.f90",
"SRC_BLIS": "blis_stub.f90",
"SRC_libxc": "libxcifc_stub.f90",
"SRC_FFT": "zfftifc.f90",
"SRC_W90S": "w90_stub.f90",
"F90": spack_fc,
"F77": spack_f77,
}
# Compiler-specific flags
flags = ""
if self.compiler.name == "intel":
flags = "-O3 -ip -unroll -no-prec-div"
elif self.compiler.name == "gcc":
flags = "-O3 -ffast-math -funroll-loops"
if spec.satisfies("%gcc@10:"):
flags += " -fallow-argument-mismatch "
elif self.compiler.name == "pgi":
flags = "-O3 -lpthread"
elif self.compiler.name == "g95":
flags = "-O3 -fno-second-underscore"
elif self.compiler.name == "nag":
flags = "-O4 -kind=byte -dusty -dcfuns"
elif self.compiler.name == "xl":
flags = "-O3"
config["F90_OPTS"] = flags
config["F77_OPTS"] = flags
if "+mpi" in spec:
config["F90"] = spec["mpi"].mpifc
config["F77"] = spec["mpi"].mpif77
config["SRC_MPI"] = " "
else:
config["F90"] = spack_fc
config["F77"] = spack_f77
config["SRC_MPI"] = "mpi_stub.f90"
# OpenMP support
if "+openmp" in spec:
config["F90_OPTS"] += " " + self.compiler.openmp_flag
config["F77_OPTS"] += " " + self.compiler.openmp_flag
config["SRC_OMP"] = " "
# BLAS/LAPACK support
# Note: openblas must be compiled with OpenMP support
# if the +openmp variant is chosen
if "linalg=internal" in spec:
self.build_targets.append("blas")
self.build_targets.append("lapack")
if "linalg=generic" in spec:
blas = spec["blas"].libs.joined()
lapack = spec["lapack"].libs.joined()
config["LIB_LPK"] = " ".join([lapack, blas])
if "linalg=openblas" in spec:
config["LIB_LPK"] = spec["openblas"].libs.ld_flags
config["SRC_OBLAS"] = " "
if "linalg=mkl" in spec:
config["LIB_LPK"] = spec["mkl"].libs.ld_flags
config["SRC_MKL"] = " "
if "linalg=blis" in spec:
config["LIB_LPK"] = " ".join(["lapack.a ", spec["blis"].libs.ld_flags])
config["SRC_BLIS"] = " "
# FFT
if "fft=internal" in spec:
self.build_targets.append("fft")
elif "fft=fftw" in spec:
config["LIB_FFT"] = spec["fftw"].libs.ld_flags
config["SRC_FFT"] = "zfftifc_fftw.f90"
elif "fft=mkl" in spec:
config["LIB_FFT"] = spec["mkl"].libs.ld_flags
config["SRC_FFT"] = "mkl_dfti.f90 zfftifc_mkl.f90"
cp = which("cp")
mkl_prefix = spec["mkl"].prefix
if spec.satisfies("^intel-mkl"):
mkl_prefix = mkl_prefix.mkl
cp(
join_path(mkl_prefix.include, "mkl_dfti.f90"),
join_path(self.build_directory, "src"),
)
# Define targets
self.build_targets.append("elk")
print(self.build_targets)
# Libxc support
if "+libxc" in spec:
config["LIB_libxc"] = " ".join(
[
join_path(spec["libxc"].prefix.lib, "libxcf90.so"),
join_path(spec["libxc"].prefix.lib, "libxc.so"),
]
)
if self.spec.satisfies("@7:"):
config["SRC_libxc"] = "libxcf90.f90 libxcifc.f90"
else:
config["SRC_libxc"] = "libxc_funcs.f90 libxc.f90 libxcifc.f90"
# Write configuration options to include file
with open("make.inc", "w") as inc:
for key in config:
inc.write("{0} = {1}\n".format(key, config[key]))
def build(self, spec, prefix):
with working_dir(self.build_directory + "/src"):
make(*self.build_targets)
make("-C", "eos")
make("-C", "spacegroup")
def install(self, spec, prefix):
# The Elk Makefile does not provide an install target
mkdir(prefix.bin)
install("src/elk", prefix.bin)
install("src/eos/eos", prefix.bin)
install("src/spacegroup/spacegroup", prefix.bin)
install_tree("examples", join_path(prefix, "examples"))
install_tree("species", join_path(prefix, "species"))
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