64 lines
2.6 KiB
Python
64 lines
2.6 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 Dftd4(MesonPackage):
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"""Generally Applicable Atomic-Charge Dependent London Dispersion Correction"""
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homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4"
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url = "https://github.com/dftd4/dftd4/releases/download/v0.0.0/dftd4-0.0.0.tar.xz"
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git = "https://github.com/dftd4/dftd4.git"
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maintainers("awvwgk")
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license("LGPL-3.0-only")
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version("main", branch="main")
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version("3.7.0", sha256="4e8749df6852bf863d5d1831780a2d30e9ac4afcfebbbfe5f6a6a73d06d6c6ee")
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version("3.6.0", sha256="56b3b4650853a34347d3d56c93d7596ecbe2208c4a14dbd027959fd4a009679d")
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version("3.5.0", sha256="d2bab992b5ef999fd13fec8eb1da9e9e8d94b8727a2e624d176086197a00a46f")
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version("3.4.0", sha256="24fcb225cdd5c292ac26f7d3204ee3c4024174adb5272eeda9ae7bc57113ec8d")
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version("3.3.0", sha256="408720b8545532d5240dd743c05d57b140af983192dad6d965b0d79393d0a9ef")
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version("3.2.0", sha256="cef505e091469aa9b8f008ee1756545bb87b02760bb2c7ca54854e20ba8c590a")
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version("3.1.0", sha256="b652aa7cbf8d087c91bcf80f2d5801459ecf89c5d4176ebb39e963ee740ed54b")
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version("3.0.0", sha256="a7539d68d48d851bf37b79e37ea907c9da5eee908d0aa58a0a7dc15f04f8bc35")
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depends_on("c", type="build") # generated
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depends_on("fortran", type="build") # generated
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variant("openmp", default=True, description="Use OpenMP parallelisation")
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variant("python", default=False, description="Build Python extension module")
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depends_on("blas")
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depends_on("lapack")
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depends_on("mctc-lib")
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depends_on("meson@0.57.1:", type="build") # mesonbuild/meson#8377
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depends_on("pkgconfig", type="build")
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depends_on("py-cffi", when="+python")
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depends_on("python@3.6:", when="+python")
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extends("python", when="+python")
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def meson_args(self):
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lapack = self.spec["lapack"].libs.names[0]
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if lapack == "lapack":
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lapack = "netlib"
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elif lapack.startswith("mkl"):
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lapack = "mkl"
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elif lapack != "openblas":
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lapack = "auto"
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return [
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"-Dlapack={0}".format(lapack),
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"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
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"-Dpython={0}".format(str("+python" in self.spec).lower()),
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]
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def url_for_version(self, version):
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if version <= Version("3.6.0"):
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return f"https://github.com/dftd4/dftd4/releases/download/v{version}/dftd4-{version}-source.tar.xz"
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return super().url_for_version(version)
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