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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class Xtb(MesonPackage):
"""Semiempirical extended tight binding program package"""
homepage = "https://xtb-docs.readthedocs.org"
url = "https://github.com/grimme-lab/xtb/releases/download/v6.6.0/xtb-6.6.0-source.tar.xz"
maintainers("awvwgk")
license("LGPL-3.0-only")
version("6.6.0", sha256="8460113f2678dcb23220af17b734f1221af302f42126bb54e3ae356530933b85")
version("6.5.1", sha256="0922205cc224fe79e28f3d75be4e10c03efa8f3f666aedec8346fed82b272cad")
version("6.5.0", sha256="5f780656bf7b440a8e1f753a9a877401a7d497fb3160762f48bdefc8a9914976")
depends_on("blas")
depends_on("lapack")
depends_on("meson@0.57.2:", type="build")
depends_on("mctc-lib")
depends_on("pkgconfig", type="build")
depends_on("tblite", when="+tblite")
depends_on("test-drive", type="build")
variant("openmp", default=True, description="Use OpenMP parallelisation")
variant("tblite", default=True, when="@6.6.0:", description="Use tblite for xTB calculations")
def meson_args(self):
lapack = self.spec["lapack"].libs.names[0]
if lapack.startswith("mkl"):
lapack = "mkl"
elif lapack != "openblas":
lapack = "netlib"
lapack_opt = "-Dlapack={0}" if self.version >= Version("6.6.0") else "-Dla_backend={0}"
return [
lapack_opt.format(lapack),
"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
]
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