From 1e0d3115476f0a391b961879e09062fde124ec0b Mon Sep 17 00:00:00 2001 From: Eisuke Kawashima Date: Tue, 2 Mar 2021 19:11:45 +0900 Subject: dftd4: add new package at v3.1.0 (#22007) --- var/spack/repos/builtin/packages/dftd4/package.py | 43 +++++++++++++++++++++++ 1 file changed, 43 insertions(+) create mode 100644 var/spack/repos/builtin/packages/dftd4/package.py diff --git a/var/spack/repos/builtin/packages/dftd4/package.py b/var/spack/repos/builtin/packages/dftd4/package.py new file mode 100644 index 0000000000..cfe4e53728 --- /dev/null +++ b/var/spack/repos/builtin/packages/dftd4/package.py @@ -0,0 +1,43 @@ +# Copyright 2013-2021 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 import * + + +class Dftd4(MesonPackage): + """Generally Applicable Atomic-Charge Dependent London Dispersion Correction""" + + homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4" + git = "https://github.com/dftd4/dftd4.git" + + version("main", branch="main") + version("3.1.0", tag="v3.1.0") + version("3.0.0", tag="v3.0.0") + + variant("openmp", default=True, description="Use OpenMP parallelisation") + variant("python", default=False, description="Build Python extension module") + + depends_on("blas") + depends_on("cmake", type="build") + depends_on("lapack") + depends_on("meson@0.57.1:", type="build") # mesonbuild/meson#8377 + depends_on("pkg-config", type="build") + depends_on("py-cffi", when="+python") + depends_on("python@3.6:", 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()), + ] -- cgit v1.2.3-70-g09d2