82 lines
3.0 KiB
Python
82 lines
3.0 KiB
Python
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level 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 BigdftLibabinit(AutotoolsPackage):
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"""BigDFT-libABINIT: this is a subsection of files coming from ABINIT software package,
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to which BigDFT has been coupled since the early days. It handles different parts
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like symmetries, ewald corrections, PAW routines, density and potential mixing
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routines and some MD minimizers."""
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homepage = "https://bigdft.org/"
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url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
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git = "https://gitlab.com/l_sim/bigdft-suite.git"
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version("develop", branch="devel")
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version("1.9.2", sha256="dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f")
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version("1.9.1", sha256="3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41")
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version("1.9.0", sha256="4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8")
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depends_on("autoconf", type="build")
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depends_on("automake", type="build")
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depends_on("libtool", type="build")
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variant("mpi", default=True, description="Enable MPI support")
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variant(
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"shared", default=True, description="Build shared libraries"
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) # Not default in bigdft, but is typically the default expectation
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depends_on("python@3.0:", type=("build", "run"))
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depends_on("mpi", when="+mpi")
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depends_on("libxc@:2.2.2", when="@:1.9.1")
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depends_on("libxc@:4.3.4", when="@1.9.1:")
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for vers in ["1.9.0", "1.9.1", "1.9.2", "develop"]:
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depends_on(f"bigdft-futile@{vers}", when=f"@{vers}")
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configure_directory = "libABINIT"
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def configure_args(self):
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spec = self.spec
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prefix = self.prefix
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fcflags = []
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if self.spec.satisfies("%gcc@10:"):
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fcflags.append("-fallow-argument-mismatch")
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args = [
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f"FCFLAGS={' '.join(fcflags)}",
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f"--with-libxc-libs={spec['libxc'].libs.ld_flags} "
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f"{spec['libxc'].libs.ld_flags + 'f90'}",
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f"--with-libxc-incs={spec['libxc'].headers.include_flags}",
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f"--with-futile-libs={spec['bigdft-futile'].libs.ld_flags}",
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f"--with-futile-incs={spec['bigdft-futile'].headers.include_flags}",
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f"--with-moduledir={prefix.include}",
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f"--prefix={prefix}",
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]
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if spec.satisfies("+shared"):
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args.append("--enable-dynamic-libraries")
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if "+mpi" in spec:
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args.extend([
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f"CC={spec['mpi'].mpicc}",
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f"CXX={spec['mpi'].mpicxx}",
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f"FC={spec['mpi'].mpifc}",
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f"F90={spec['mpi'].mpifc}",
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f"F77={spec['mpi'].mpif77}"
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])
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else:
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args.append("--disable-mpi")
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return args
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@property
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def libs(self):
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shared = "+shared" in self.spec
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return find_libraries("libabinit", root=self.prefix, shared=shared, recursive=True)
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