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# Copyright 2013-2022 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.package import *
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 = "https://t-ozaki.issp.u-tokyo.ac.jp/openmx3.8.tar.gz"
version('3.9', sha256='27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2')
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')
resource(name='patch',
url='http://www.openmx-square.org/bugfixed/21Oct17/patch3.9.9.tar.gz',
sha256='20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38',
placement='patch',
when='@3.9')
depends_on('mpi')
depends_on('fftw-api@3')
depends_on('scalapack')
depends_on('sse2neon', when='target=aarch64:')
patch('for_aarch64.patch', when='@3.8 target=aarch64:')
parallel = False
build_directory = 'source'
def edit(self, spec, prefix):
# Move contents to source/
# http://www.openmx-square.org/bugfixed/18June12/README.txt
copy_tree('patch', 'source')
# Move extra file for 3.9 patch
# http://www.openmx-square.org/bugfixed/21Oct17/README.txt
if spec.satisfies('@3.9'):
copy(join_path('source', 'kpoint.in'), 'work')
makefile = FileFilter('./source/makefile')
makefile.filter('^DESTDIR.*$', 'DESTDIR = {0}/bin'.format(prefix))
mkdirp(prefix.bin)
@property
def common_arguments(self):
spec, common_option = self.spec, []
lapack_blas_libs = (
spec['lapack'].libs +
spec['blas'].libs +
spec['scalapack'].libs
)
cc_option = [
spec['mpi'].mpicc,
self.compiler.openmp_flag,
spec['fftw-api'].headers.include_flags
]
fc_option = [spec['mpi'].mpifc]
lib_option = [
spec['fftw-api'].libs.ld_flags,
lapack_blas_libs.ld_flags,
'-lmpi_mpifh'
]
if spec.satisfies('@3.8'):
cc_option.append('-I$(LIBERIDIR)')
if spec.satisfies('@3.9'):
lib_option.extend(['-lmpi_usempif08'])
lib_option.extend(['-lmpi_usempi_ignore_tkr'])
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')
if '%gcc' in spec:
lib_option.append('-lgfortran')
if spec.satisfies('%gcc@10:'):
fc_option.append('-fallow-argument-mismatch')
cc_option.append('-fcommon')
return [
'CC={0} -Dscalapack {1} '.format(
' '.join(cc_option), ' '.join(common_option)
),
'FC={0} {1}'.format(' '.join(fc_option), ' '.join(common_option)),
'LIB={0}'.format(' '.join(lib_option))
]
@property
def build_targets(self):
return ['all'] + self.common_arguments
@property
def install_targets(self):
return ['all'] + self.common_arguments
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