949766d92e
* First version of Abinit package * Ignore *.swp files * Add libxc, etsf_io packages * AtomPaw package * Make Abinit depend on mpi@2: and external version of libxc, netcdf, hdf5, etsf_io * etsf_io: install Fortran modules in prefix.include * Remove etsf_io from abinit requirements * Add libxc2.2.1 (required by Abinit and atompaw) * Cleanup * Run make check * Cleanup * Use ld_flags instead of hard-coded libs, fix pep8, add copyright * Put scalapack before lapackblas
64 lines
2.3 KiB
Python
64 lines
2.3 KiB
Python
##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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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', 'af4a042380356f6780183c4b325aad1d')
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version('3.1.0.3', 'c996a277e11707887177f47bbb229aa6')
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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'].lapack_libs + spec['blas'].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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