45 lines
1.4 KiB
Python
45 lines
1.4 KiB
Python
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class Atompaw(Package):
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"""A Projector Augmented Wave (PAW) code for generating
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atom-centered functions.
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Official website: http://pwpaw.wfu.edu
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User's guide: ~/doc/atompaw-usersguide.pdf
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"""
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homepage = "http://users.wfu.edu/natalie/papers/pwpaw/man.html"
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url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
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version('4.0.0.13', sha256='cbd73f11f3e9cc3ff2e5f3ec87498aeaf439555903d0b95a72f3b0a021902020')
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version('3.1.0.3', sha256='15fe9a0369bdcc366370a0ecaa67e803ae54534b479ad63c4c7494a04fa3ea78')
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depends_on("lapack")
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depends_on("blas")
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# pin libxc version
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depends_on("libxc@2.2.1")
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def install(self, spec, prefix):
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options = ['--prefix=%s' % prefix]
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linalg = spec['lapack'].libs + spec['blas'].libs
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options.extend([
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"--with-linalg-libs=%s" % linalg.ld_flags,
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"--enable-libxc",
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"--with-libxc-incs=-I%s" % spec["libxc"].prefix.include,
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"--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
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])
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configure(*options)
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make(parallel=False) # parallel build fails
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make("check")
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make("install")
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