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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)
class Openmx(MakefilePackage):
"""OpenMX (Open source package for Material eXplorer) is a software
package for nano-scale material simulations based on density functional
theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
localized basis functions."""
homepage = "http://www.openmx-square.org/index.html"
url = "http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.8.tar.gz"
version('3.8', sha256='36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1')
resource(name='patch',
url='http://www.openmx-square.org/bugfixed/18June12/patch3.8.5.tar.gz',
sha256='d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468',
placement='patch',
when='@3.8')
depends_on('mpi')
depends_on('fftw')
depends_on('blas')
depends_on('lapack')
depends_on('sse2neon', when='target=aarch64:')
patch('for_aarch64.patch', when='@3.8 target=aarch64:')
parallel = False
phases = ['edit', 'build']
def edit(self, spec, prefix):
# Move contents to source/
# http://www.openmx-square.org/bugfixed/18June12/README.txt
copy_tree('patch', 'source')
makefile = FileFilter('./source/makefile')
makefile.filter('^DESTDIR.*$', 'DESTDIR = {0}/bin'.format(prefix))
def build(self, spec, prefix):
mkdirp(prefix.bin)
lapack_blas_libs = spec['lapack'].libs + spec['blas'].libs
lapack_blas_headers = spec['lapack'].headers + spec['blas'].headers
common_option = []
cc_option = [spec['mpi'].mpicc,
self.compiler.openmp_flag,
spec['fftw'].headers.include_flags,
]
fc_option = [spec['mpi'].mpifc]
lib_option = [spec['fftw'].libs.ld_flags,
lapack_blas_libs.ld_flags,
'-lmpi_mpifh',
]
if '%fj' in spec:
common_option.append('-Dkcomp -Kfast')
cc_option.append('-Dnosse -Nclang')
fc_option.append(self.compiler.openmp_flag)
else:
common_option.append('-O3')
common_option.append(lapack_blas_headers.include_flags)
if '%gcc' in spec:
lib_option.append('-lgfortran')
with working_dir('source'):
make('all',
'CC={0} {1} -I$(LIBERIDIR)'
.format(' '.join(cc_option), ' '.join(common_option)),
'FC={0} {1}'
.format(' '.join(fc_option), ' '.join(common_option)),
'LIB={0}'.format(' '.join(lib_option)),
)
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