diff --git a/var/spack/repos/builtin/packages/tblite/package.py b/var/spack/repos/builtin/packages/tblite/package.py new file mode 100644 index 0000000000..323b7e3de6 --- /dev/null +++ b/var/spack/repos/builtin/packages/tblite/package.py @@ -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()), + ] diff --git a/var/spack/repos/builtin/packages/xtb/package.py b/var/spack/repos/builtin/packages/xtb/package.py index d3a5e4d542..2bf378d6af 100644 --- a/var/spack/repos/builtin/packages/xtb/package.py +++ b/var/spack/repos/builtin/packages/xtb/package.py @@ -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()), ]