From 12b0278f08c5557c8c458fdbf4886c5f67aa40c9 Mon Sep 17 00:00:00 2001 From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com> Date: Thu, 12 May 2022 09:24:38 +0200 Subject: atompaw: add new package (#30619) --- var/spack/repos/builtin/atompaw/package.py | 41 ++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 var/spack/repos/builtin/atompaw/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/atompaw/package.py b/var/spack/repos/builtin/atompaw/package.py new file mode 100644 index 0000000000..d6a4024fad --- /dev/null +++ b/var/spack/repos/builtin/atompaw/package.py @@ -0,0 +1,41 @@ +# Copyright 2013-2022 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 Atompaw(AutotoolsPackage): + """atompaw generates projector augmented wave (PAW) + potentials for electronics structure calculations.""" + + homepage = "https://users.wfu.edu/natalie/papers/pwpaw/" + url = "https://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.2.0.0.tar.gz" + + version('4.2.0.0', sha256='9ab4f4ab78a720fbcd95bbbc1403e8ff348d15570e7c694932a56be15985e93d') + version('4.1.1.0', sha256='b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891') + version('4.1.0.6', sha256='42a46c0569367c0b971fbc3dcaf5eaec7020bdff111022b6f320de9f11c41c2c') + + variant('libxc', default=False, description='Compile with libxc') + variant('shared', default=True) + + depends_on('libxc', when='+libxc') + depends_on('blas') + + def configure_args(self): + spec = self.spec + + args = ['--with-linalg-prefix=' + spec['blas'].prefix] + args += ['--with-linalg-libs=' + ' '.join(spec['blas'].libs)] + + if '+libxc' in spec: + args += ['--enable-libxc'] + args += ['--with-libxc-prefix=' + spec['libxc'].prefix] + + if '+shared' in spec: + args += ['--enable-shared'] + else: + args += ['--enable-static'] + + return args -- cgit v1.2.3-60-g2f50