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# 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 Atompaw(Package):
"""A Projector Augmented Wave (PAW) code for generating
atom-centered functions.
Official website: http://pwpaw.wfu.edu
User's guide: ~/doc/atompaw-usersguide.pdf
"""
homepage = "https://users.wfu.edu/natalie/papers/pwpaw/man.html"
url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
version('4.1.1.0', sha256='b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891')
version('4.0.0.13', sha256='cbd73f11f3e9cc3ff2e5f3ec87498aeaf439555903d0b95a72f3b0a021902020')
version('3.1.0.3', sha256='15fe9a0369bdcc366370a0ecaa67e803ae54534b479ad63c4c7494a04fa3ea78')
depends_on("lapack")
depends_on("blas")
# libxc
depends_on('libxc')
depends_on('libxc@:2', when='@:4.0')
patch('atompaw-4.1.1.0-fix-ifort.patch', when='@4.1.1.0:')
def install(self, spec, prefix):
options = ['--prefix=%s' % prefix]
linalg = spec['lapack'].libs + spec['blas'].libs
options.extend([
"--with-linalg-libs=%s" % linalg.ld_flags,
"--enable-libxc",
"--with-libxc-incs=-I%s" % spec["libxc"].prefix.include,
"--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
])
configure(*options)
make(parallel=False) # parallel build fails
make("check")
make("install")
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