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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 Fleur(Package):
"""FLEUR (Full-potential Linearised augmented plane wave in EURope)
is a code family for calculating groundstate as well as excited-state properties
of solids within the context of density functional theory (DFT)."""
homepage = "https://www.flapw.de/MaX-5.1"
git = "https://iffgit.fz-juelich.de/fleur/fleur.git"
license("MIT")
version("develop", branch="develop")
version("5.1", tag="MaX-R5.1", commit="a482abd9511b16412c2222e2ac1b1a303acd454b")
version("5.0", tag="MaX-R5", commit="f2df362c3dad6ef39938807ea14e4ec4cb677723")
version("4.0", tag="MaX-R4", commit="ea0db7877451e6240124e960c5546318c9ab3953")
version("3.1", tag="MaX-R3.1", commit="f6288a0699604ad9e11efbfcde824b96db429404")
variant("mpi", default=True, description="Enable MPI support")
variant("hdf5", default=False, description="Enable HDF5 support")
variant("scalapack", default=False, description="Enable SCALAPACK")
variant(
"fft",
default="internal",
values=("internal", "mkl", "fftw"),
description="Enable the use of Intel MKL FFT/FFTW provider",
)
variant("elpa", default=False, description="Enable ELPA support")
variant("magma", default=False, description="Enable Magma support")
variant("external_libxc", default=False, description="Enable external libxc support")
variant("spfft", default=False, description="Enable spfft support")
variant("wannier90", default=False, description="Enable wannier90 support")
variant("openmp", default=False, description="Enable OpenMP support.")
variant(
"build_type",
default="RelWithDebInfo",
description="The build type to build",
values=("Debug", "Release", "RelWithDebInfo"),
)
depends_on("cmake", type="build")
depends_on("python@3:", type="build")
depends_on("blas")
depends_on("lapack")
depends_on("libxml2")
depends_on("mpi", when="+mpi")
depends_on("intel-mkl", when="fft=mkl")
depends_on("fftw-api", when="fft=fftw")
depends_on("scalapack", when="+scalapack")
depends_on("libxc", when="+external_libxc")
depends_on("hdf5+hl+fortran", when="+hdf5")
depends_on("magma+fortran", when="+magma")
depends_on("wannier90", when="+wannier90")
depends_on("spfft+fortran~openmp", when="+spfft~openmp")
depends_on("spfft+fortran+openmp", when="+spfft+openmp")
depends_on("elpa~openmp", when="+elpa~openmp")
depends_on("elpa+openmp", when="+elpa+openmp")
conflicts("%intel@:16.0.4", msg="ifort version <16.0 will most probably not work correctly")
conflicts("%gcc@:6.3.0", msg="gfortran is known to work with versions newer than v6.3")
conflicts(
"%pgi@:18.4.0",
msg="You need at least PGI version 18.4 \
but might still run into some problems.",
)
conflicts("~scalapack", when="+elpa", msg="ELPA requires scalapack support")
conflicts("@:5.0", when="fft=fftw", msg="FFTW interface is supported from Fleur v5.0")
conflicts("@:5.0", when="+wannier90", msg="wannier90 is supported from Fleur v5.0")
conflicts("@:4.0", when="+spfft", msg="SpFFT is supported from Fleur v4.0")
conflicts("@:4.0", when="+external_libxc", msg="External libxc is supported from Fleur v4.0")
def setup_build_environment(self, env):
spec = self.spec
if "+mpi" in spec:
env.set("CC", spec["mpi"].mpicc, force=True)
env.set("FC", spec["mpi"].mpifc, force=True)
env.set("CXX", spec["mpi"].mpicxx, force=True)
@run_before("install")
def configure(self):
spec = self.spec
sh = which("bash")
options = {
"-link": [],
"-libdir": [],
"-includedir": [],
# "-flags": []
}
options["-link"].append(spec["blas"].libs.link_flags)
options["-libdir"].append(spec["blas"].prefix.lib)
options["-includedir"].append(spec["blas"].prefix.include)
options["-link"].append(spec["lapack"].libs.link_flags)
options["-libdir"].append(spec["lapack"].prefix.lib)
options["-includedir"].append(spec["lapack"].prefix.include)
options["-link"].append(spec["libxml2"].libs.link_flags)
options["-libdir"].append(spec["libxml2"].prefix.lib)
options["-includedir"].append(spec["libxml2"].prefix.include)
options["-includedir"].append(join_path(spec["libxml2"].prefix.include, "libxml2"))
if "fft=mkl" in spec:
options["-link"].append(spec["intel-mkl"].libs.link_flags)
options["-libdir"].append(spec["intel-mkl"].prefix.lib)
options["-includedir"].append(spec["intel-mkl"].prefix.include)
if "fft=fftw" in spec:
options["-link"].append(spec["fftw-api"].libs.link_flags)
options["-libdir"].append(spec["fftw-api"].prefix.lib)
options["-includedir"].append(spec["fftw-api"].prefix.include)
if "+scalapack" in spec:
options["-link"].append(spec["scalapack"].libs.link_flags)
options["-libdir"].append(spec["scalapack"].prefix.lib)
if "+external_libxc" in spec:
# Workaround: The fortran library is called libxcf90.a/so
# but spec['wannier90'].libs.link_flags return -lxc
options["-link"].append("-lxcf90")
options["-libdir"].append(spec["libxc"].prefix.lib)
options["-includedir"].append(spec["libxc"].prefix.include)
if "+hdf5" in spec:
options["-link"].append(spec["hdf5"].libs.link_flags)
options["-libdir"].append(spec["hdf5"].prefix.lib)
options["-includedir"].append(spec["hdf5"].prefix.include)
if "+magma" in spec:
options["-link"].append(spec["magma"].libs.link_flags)
options["-libdir"].append(spec["magma"].prefix.lib)
options["-includedir"].append(spec["magma"].prefix.include)
if "+wannier90" in spec:
# Workaround: The library is not called wannier90.a/so
# for this reason spec['wannier90'].libs.link_flags fails!
options["-link"].append("-lwannier")
options["-libdir"].append(spec["wannier90"].prefix.lib)
if "+spfft" in spec:
options["-link"].append(spec["spfft"].libs.link_flags)
# Workaround: The library is installed in /lib64 not /lib
options["-libdir"].append(spec["spfft"].prefix.lib + "64")
# Workaround: The library needs spfft.mod in include/spfft path
options["-includedir"].append(join_path(spec["spfft"].prefix.include, "spfft"))
if "+elpa" in spec:
options["-link"].append(spec["elpa"].libs.link_flags)
options["-libdir"].append(spec["elpa"].prefix.lib)
# Workaround: The library needs elpa.mod in include/elpa_%VERS/modules
options["-includedir"].append(spec["elpa"].prefix.include)
options["-includedir"].append(spec["elpa"].headers.include_flags[2:])
options["-includedir"].append(
join_path(spec["elpa"].headers.include_flags[2:], "modules")
)
args = []
args.append("-link")
args.append(" ".join(options["-link"]))
args.append("-libdir")
args.append(" ".join(options["-libdir"]))
args.append("-includedir")
args.append(" ".join(options["-includedir"]))
sh("configure.sh", *args)
def install(self, spec, prefix):
with working_dir("build"):
make()
mkdirp(prefix.bin)
if "+mpi" in spec:
install("fleur_MPI", prefix.bin)
else:
install("fleur", prefix.bin)
install("inpgen", prefix.bin)
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