43 lines
1.5 KiB
Python
43 lines
1.5 KiB
Python
# Copyright 2013-2023 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 Xtb(MesonPackage):
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"""Semiempirical extended tight binding program package"""
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homepage = "https://xtb-docs.readthedocs.org"
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url = "https://github.com/grimme-lab/xtb/releases/download/v6.6.0/xtb-6.6.0-source.tar.xz"
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maintainers("awvwgk")
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version("6.6.0", sha256="8460113f2678dcb23220af17b734f1221af302f42126bb54e3ae356530933b85")
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version("6.5.1", sha256="0922205cc224fe79e28f3d75be4e10c03efa8f3f666aedec8346fed82b272cad")
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version("6.5.0", sha256="5f780656bf7b440a8e1f753a9a877401a7d497fb3160762f48bdefc8a9914976")
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depends_on("blas")
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depends_on("lapack")
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depends_on("meson@0.57.2:", type="build")
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depends_on("mctc-lib")
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depends_on("pkgconfig", type="build")
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depends_on("tblite", when="@6.6.0:")
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variant("openmp", default=True, description="Use OpenMP parallelisation")
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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.startswith("mkl"):
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lapack = "mkl"
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elif lapack != "openblas":
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lapack = "netlib"
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lapack_opt = "-Dlapack={0}" if self.version > Version("6.6.0") else "-Dla_backend={0}"
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return [
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lapack_opt.format(lapack),
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"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
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]
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