176 lines
8.0 KiB
Python
176 lines
8.0 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 Fleur(Package):
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"""FLEUR (Full-potential Linearised augmented plane wave in EURope)
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is a code family for calculating groundstate as well as excited-state properties
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of solids within the context of density functional theory (DFT)."""
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homepage = "https://www.flapw.de/MaX-5.1"
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git = "https://iffgit.fz-juelich.de/fleur/fleur.git"
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license("MIT")
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version("develop", branch="develop")
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version("7.2", tag="MaX-R7.2", commit="447eed3b7ec3de5fcdfbd232cd1eda4caefb51d3")
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version("5.1", tag="MaX-R5.1", commit="a482abd9511b16412c2222e2ac1b1a303acd454b")
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version("5.0", tag="MaX-R5", commit="f2df362c3dad6ef39938807ea14e4ec4cb677723")
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version("4.0", tag="MaX-R4", commit="ea0db7877451e6240124e960c5546318c9ab3953")
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version("3.1", tag="MaX-R3.1", commit="f6288a0699604ad9e11efbfcde824b96db429404")
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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depends_on("fortran", type="build") # generated
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variant("mpi", default=True, description="Enable MPI support")
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variant("hdf5", default=False, description="Enable HDF5 support")
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variant("scalapack", default=False, description="Enable SCALAPACK")
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variant(
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"fft",
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default="internal",
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values=("internal", "mkl", "fftw"),
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description="Enable the use of Intel MKL FFT/FFTW provider",
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)
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variant("elpa", default=False, description="Enable ELPA support")
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variant("magma", default=False, description="Enable Magma support")
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variant("external_libxc", default=False, description="Enable external libxc support")
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variant("spfft", default=False, description="Enable spfft support")
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variant("wannier90", default=False, description="Enable wannier90 support")
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variant("openmp", default=False, description="Enable OpenMP support.")
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variant(
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"build_type",
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default="RelWithDebInfo",
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description="The build type to build",
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values=("Debug", "Release", "RelWithDebInfo"),
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)
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depends_on("cmake", type="build")
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depends_on("python@3:", type="build")
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depends_on("blas")
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depends_on("lapack")
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depends_on("libxml2")
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depends_on("mpi", when="+mpi")
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depends_on("intel-oneapi-mkl", when="fft=mkl")
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depends_on("fftw-api", when="fft=fftw")
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depends_on("scalapack", when="+scalapack")
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depends_on("libxc", when="+external_libxc")
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depends_on("hdf5+hl+fortran", when="+hdf5")
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depends_on("magma+fortran", when="+magma")
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depends_on("wannier90", when="+wannier90")
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depends_on("spfft+fortran~openmp", when="+spfft~openmp")
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depends_on("spfft+fortran+openmp", when="+spfft+openmp")
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depends_on("elpa~openmp", when="+elpa~openmp")
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depends_on("elpa+openmp", when="+elpa+openmp")
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depends_on("gmake", type="build")
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conflicts("%intel@:16.0.4", msg="ifort version <16.0 will most probably not work correctly")
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conflicts("%gcc@:6.3.0", msg="gfortran is known to work with versions newer than v6.3")
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conflicts("~scalapack", when="+elpa", msg="ELPA requires scalapack support")
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conflicts("@:5.0", when="fft=fftw", msg="FFTW interface is supported from Fleur v5.0")
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conflicts("@:5.0", when="+wannier90", msg="wannier90 is supported from Fleur v5.0")
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conflicts("@:4.0", when="+spfft", msg="SpFFT is supported from Fleur v4.0")
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conflicts("@:4.0", when="+external_libxc", msg="External libxc is supported from Fleur v4.0")
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def setup_build_environment(self, env):
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spec = self.spec
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if spec.satisfies("+mpi"):
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env.set("CC", spec["mpi"].mpicc, force=True)
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env.set("FC", spec["mpi"].mpifc, force=True)
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env.set("CXX", spec["mpi"].mpicxx, force=True)
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@run_before("install")
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def configure(self):
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spec = self.spec
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sh = which("bash")
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options = {
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"-link": [],
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"-libdir": [],
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"-includedir": [],
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# "-flags": []
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}
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options["-link"].append(spec["blas"].libs.link_flags)
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options["-libdir"].append(spec["blas"].prefix.lib)
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options["-includedir"].append(spec["blas"].prefix.include)
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options["-link"].append(spec["lapack"].libs.link_flags)
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options["-libdir"].append(spec["lapack"].prefix.lib)
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options["-includedir"].append(spec["lapack"].prefix.include)
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options["-link"].append(spec["libxml2"].libs.link_flags)
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options["-libdir"].append(spec["libxml2"].prefix.lib)
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options["-includedir"].append(spec["libxml2"].prefix.include)
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options["-includedir"].append(join_path(spec["libxml2"].prefix.include, "libxml2"))
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if spec.satisfies("fft=mkl"):
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options["-link"].append(spec["intel-oneapi-mkl"].libs.link_flags)
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options["-libdir"].append(spec["intel-oneapi-mkl"].prefix.lib)
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options["-includedir"].append(spec["intel-oneapi-mkl"].prefix.include)
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if spec.satisfies("fft=fftw"):
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options["-link"].append(spec["fftw-api"].libs.link_flags)
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options["-libdir"].append(spec["fftw-api"].prefix.lib)
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options["-includedir"].append(spec["fftw-api"].prefix.include)
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if spec.satisfies("+scalapack"):
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options["-link"].append(spec["scalapack"].libs.link_flags)
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options["-libdir"].append(spec["scalapack"].prefix.lib)
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if spec.satisfies("+external_libxc"):
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# Workaround: The fortran library is called libxcf90.a/so
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# but spec['wannier90'].libs.link_flags return -lxc
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options["-link"].append("-lxcf90")
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options["-libdir"].append(spec["libxc"].prefix.lib)
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options["-includedir"].append(spec["libxc"].prefix.include)
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if spec.satisfies("+hdf5"):
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options["-link"].append(spec["hdf5"].libs.link_flags)
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options["-libdir"].append(spec["hdf5"].prefix.lib)
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options["-includedir"].append(spec["hdf5"].prefix.include)
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if spec.satisfies("+magma"):
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options["-link"].append(spec["magma"].libs.link_flags)
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options["-libdir"].append(spec["magma"].prefix.lib)
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options["-includedir"].append(spec["magma"].prefix.include)
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if spec.satisfies("+wannier90"):
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# Workaround: The library is not called wannier90.a/so
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# for this reason spec['wannier90'].libs.link_flags fails!
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options["-link"].append("-lwannier")
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options["-libdir"].append(spec["wannier90"].prefix.lib)
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if spec.satisfies("+spfft"):
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options["-link"].append(spec["spfft"].libs.link_flags)
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# Workaround: The library is installed in /lib64 not /lib
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options["-libdir"].append(spec["spfft"].prefix.lib + "64")
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# Workaround: The library needs spfft.mod in include/spfft path
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options["-includedir"].append(join_path(spec["spfft"].prefix.include, "spfft"))
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if spec.satisfies("+elpa"):
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options["-link"].append(spec["elpa"].libs.link_flags)
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options["-libdir"].append(spec["elpa"].prefix.lib)
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# Workaround: The library needs elpa.mod in include/elpa_%VERS/modules
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options["-includedir"].append(spec["elpa"].prefix.include)
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options["-includedir"].append(spec["elpa"].headers.include_flags[2:])
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options["-includedir"].append(
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join_path(spec["elpa"].headers.include_flags[2:], "modules")
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)
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args = []
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args.append("-link")
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args.append(" ".join(options["-link"]))
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args.append("-libdir")
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args.append(" ".join(options["-libdir"]))
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args.append("-includedir")
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args.append(" ".join(options["-includedir"]))
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sh("configure.sh", *args)
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def install(self, spec, prefix):
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with working_dir("build"):
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make()
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mkdirp(prefix.bin)
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if spec.satisfies("+mpi"):
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install("fleur_MPI", prefix.bin)
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else:
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install("fleur", prefix.bin)
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install("inpgen", prefix.bin)
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