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Update xtb 6.6.0 (#35436)

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Sebastian Ehlert 2023-02-20 10:17:32 +01:00 committed by GitHub
parent 3016da79fe
commit 1958c2f986
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2 changed files with 56 additions and 2 deletions
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50
var/spack/repos/builtin/packages/tblite/package.py Normal file
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@ -0,0 +1,50 @@
# Copyright 2013-2023 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 Tblite(MesonPackage):
"""Light-weight tight-binding framework"""
homepage = "https://tblite.readthedocs.io"
url = "https://github.com/tblite/tblite/releases/download/v0.3.0/tblite-0.3.0.tar.xz"
git = "https://github.com/tblite/tblite.git"
maintainers("awvwgk")
version("0.3.0", "46d77c120501ac55ed6a64dea8778d6593b26fb0653c591f8e8c985e35884f0a")
variant("openmp", default=True, description="Use OpenMP parallelisation")
variant("python", default=False, description="Build Python extension module")
depends_on("blas")
depends_on("dftd4@3:")
depends_on("lapack")
depends_on("mctc-lib@0.3:")
depends_on("meson@0.57.2:", type="build") # mesonbuild/meson#8377
depends_on("pkgconfig", type="build")
depends_on("py-cffi", when="+python")
depends_on("py-numpy", when="+python")
depends_on("python@3.6:", when="+python")
depends_on("simple-dftd3")
depends_on("toml-f")
extends("python", when="+python")
def meson_args(self):
lapack = self.spec["lapack"].libs.names[0]
if lapack == "lapack":
lapack = "netlib"
elif lapack.startswith("mkl"):
lapack = "mkl"
elif lapack != "openblas":
lapack = "auto"
return [
"-Dlapack={0}".format(lapack),
"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
"-Dpython={0}".format(str("+python" in self.spec).lower()),
]

8
var/spack/repos/builtin/packages/xtb/package.py
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@ -10,10 +10,11 @@ class Xtb(MesonPackage):
"""Semiempirical extended tight binding program package"""
homepage = "https://xtb-docs.readthedocs.org"
url = "https://github.com/grimme-lab/xtb/releases/download/v6.5.1/xtb-6.5.1-source.tar.xz"
url = "https://github.com/grimme-lab/xtb/releases/download/v6.6.0/xtb-6.6.0-source.tar.xz"
maintainers("awvwgk")
version("6.6.0", sha256="8460113f2678dcb23220af17b734f1221af302f42126bb54e3ae356530933b85")
version("6.5.1", sha256="0922205cc224fe79e28f3d75be4e10c03efa8f3f666aedec8346fed82b272cad")
version("6.5.0", sha256="5f780656bf7b440a8e1f753a9a877401a7d497fb3160762f48bdefc8a9914976")
@ -22,6 +23,7 @@ class Xtb(MesonPackage):
depends_on("meson@0.57.2:", type="build")
depends_on("mctc-lib")
depends_on("pkgconfig", type="build")
depends_on("tblite", when="@6.6.0:")
variant("openmp", default=True, description="Use OpenMP parallelisation")
@ -32,7 +34,9 @@ def meson_args(self):
elif lapack != "openblas":
lapack = "netlib"
lapack_opt = "-Dlapack={0}" if self.version > Version("6.6.0") else "-Dla_backend={0}"
return [
"-Dla_backend={0}".format(lapack),
lapack_opt.format(lapack),
"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
]