2019-12-31 14:36:56 +08:00
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# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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2019-09-11 01:59:13 +08:00
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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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import glob
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class Openmx(MakefilePackage):
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"""OpenMX (Open source package for Material eXplorer) is a software
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package for nano-scale material simulations based on density functional
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theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
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localized basis functions."""
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homepage = "http://www.openmx-square.org/index.html"
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url = "http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.8.tar.gz"
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version('3.8', sha256='36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1')
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resource(name='patch',
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url='http://www.openmx-square.org/bugfixed/18June12/patch3.8.5.tar.gz',
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sha256='d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468',
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placement='patch',
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when='@3.8')
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depends_on('mpi')
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depends_on('fftw')
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depends_on('blas')
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depends_on('lapack')
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parallel = False
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phases = ['edit', 'build']
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def edit(self, spec, prefix):
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# Move contents to source/
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# http://www.openmx-square.org/bugfixed/18June12/README.txt
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patch_files = []
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patch_files = glob.glob('./patch/*')
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for f in patch_files:
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copy(f, './source')
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makefile = FileFilter('./source/makefile')
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makefile.filter('^DESTDIR.*$', 'DESTDIR = {0}/bin'.format(prefix))
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def build(self, spec, prefix):
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mkdirp(prefix.bin)
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lapack_blas_libs = spec['lapack'].libs + spec['blas'].libs
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lapack_blas_headers = spec['lapack'].headers + spec['blas'].headers
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common_option = []
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cc_option = [spec['mpi'].mpicc,
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self.compiler.openmp_flag,
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spec['fftw'].headers.include_flags,
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]
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fc_option = [spec['mpi'].mpifc]
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lib_option = [spec['fftw'].libs.ld_flags,
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lapack_blas_libs.ld_flags,
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'-lmpi_mpifh',
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]
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if '%fj' in spec:
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common_option.append('-Dkcomp -Kfast')
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cc_option.append('-Dnosse -Nclang')
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fc_option.append(self.compiler.openmp_flag)
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else:
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common_option.append('-O3')
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common_option.append(lapack_blas_headers.include_flags)
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if '%gcc' in spec:
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lib_option.append('-lgfortran')
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with working_dir('source'):
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make('all',
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'CC={0} {1} -I$(LIBERIDIR)'
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.format(' '.join(cc_option), ' '.join(common_option)),
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'FC={0} {1}'
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.format(' '.join(fc_option), ' '.join(common_option)),
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'LIB={0}'.format(' '.join(lib_option)),
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)
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