109 lines
4.3 KiB
Python
109 lines
4.3 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 BigdftSpred(AutotoolsPackage):
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"""BigDFT-spred: a library for structure prediction tools,
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that is compiled on top of BigDFT routines."""
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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("1.9.5", sha256="5fe51e92bb746569207295feebbcd154ce4f1b364a3981bace75c45e983b2741")
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version("1.9.4", sha256="fa22115e6353e553d2277bf054eb73a4710e92dfeb1ed9c5bf245337187f393d")
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# version("1.9.3", sha256="f5f3da95d7552219f94366b4d2a524b2beac988fb2921673a65a128f9a8f0489") # bigdft-core broken
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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("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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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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depends_on("pkg-config", type="build")
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variant("mpi", default=True, description="Enable MPI support")
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variant("openmp", default=True, description="Enable OpenMP support")
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variant("scalapack", default=True, description="Enable SCALAPACK 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("blas")
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depends_on("lapack")
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depends_on("py-pyyaml")
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depends_on("mpi", when="+mpi")
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depends_on("scalapack", when="+scalapack")
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for vers in ["1.9.0", "1.9.1", "1.9.2", "1.9.4", "1.9.5", "develop"]:
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depends_on(f"bigdft-futile@{vers}", when=f"@{vers}")
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depends_on(f"bigdft-psolver@{vers}", when=f"@{vers}")
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depends_on(f"bigdft-core@{vers}", when=f"@{vers}")
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configure_directory = "spred"
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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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python_version = spec["python"].version.up_to(2)
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pyyaml = join_path(spec["py-pyyaml"].prefix.lib, f"python{python_version}")
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openmp_flag = []
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if spec.satisfies("+openmp"):
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openmp_flag.append(self.compiler.openmp_flag)
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linalg = []
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if spec.satisfies("+scalapack"):
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linalg.append(spec["scalapack"].libs.ld_flags)
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linalg.append(spec["lapack"].libs.ld_flags)
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linalg.append(spec["blas"].libs.ld_flags)
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args = [
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f"FCFLAGS={' '.join(openmp_flag)}",
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f"--with-ext-linalg={' '.join(linalg)}",
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f"--with-pyyaml-path={pyyaml}",
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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-psolver-libs={spec['bigdft-psolver'].prefix.lib}",
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f"--with-psolver-incs={spec['bigdft-psolver'].headers.include_flags}",
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f"--with-core-libs={spec['bigdft-core'].prefix.lib}",
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f"--with-core-incs={spec['bigdft-core'].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 spec.satisfies("+mpi"):
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args.append(f"CC={spec['mpi'].mpicc}")
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args.append(f"CXX={spec['mpi'].mpicxx}")
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args.append(f"FC={spec['mpi'].mpifc}")
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args.append(f"F90={spec['mpi'].mpifc}")
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args.append(f"F77={spec['mpi'].mpif77}")
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else:
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args.append("--disable-mpi")
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if spec.satisfies("+openmp"):
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args.append("--with-openmp")
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else:
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args.append("--without-openmp")
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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("libspred-*", root=self.prefix, shared=shared)
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