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exciting: add "oxygen" version, multiple fixes (#27217)

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ensure that none of ^intel-mkl, ^intel-mpi, and ^mkl are used, unless
the compiler is intel.
Fix bad logic in the src/src_xs/m_makespectrum.f90 file in the oxygen version.
Add the -fallow-argument-mismatch for gcc >= 10.
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downloadico 2021-11-04 13:24:27 -06:00 committed by GitHub
parent 7542d8adc8
commit 084ce46107
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1 changed files with 53 additions and 18 deletions
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71
var/spack/repos/builtin/packages/exciting/package.py
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@ -17,7 +17,9 @@ class Exciting(MakefilePackage):
homepage = "https://exciting-code.org/"
url = "https://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz"
git = "https://github.com/exciting/exciting.git"
version('oxygen', branch='oxygen_release', preferred=True)
version('14', sha256='a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff')
# as-of-yet unpublished fix to version 14
@ -35,72 +37,104 @@ class Exciting(MakefilePackage):
depends_on('mkl', when='+mkl')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
# conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
for __compiler in spack.compilers.supported_compilers():
if __compiler != 'intel':
conflicts('%{0}'.format(__compiler), when='^mkl',
msg='MKL only works with the Intel compiler')
msg='Intel MKL only works with the Intel compiler')
conflicts('%{0}'.format(__compiler), when='^intel-mkl',
msg='Intel MKL only works with the Intel compiler')
conflicts('%{0}'.format(__compiler), when='^intel-mpi',
msg='Intel MPI only works with the Intel compiler')
def patch(self):
"""Fix bad logic in m_makespectrum.f90 for the Oxygen release
"""
if self.spec.satisfies('@oxygen'):
filter_file(' '.join(['if ((.not. input%xs%BSE%coupling) .and.',
'input%xs%BSE%chibar0) then']),
' '.join(['if ((.not. input%xs%BSE%coupling)',
'.and. (.not. input%xs%BSE%chibar0)) then']),
'src/src_xs/m_makespectrum.f90', string=True)
def edit(self, spec, prefix):
opts = {}
opts['BUILDSMP'] = 'true'
opts['F90_OPTS'] = '-cpp '
opts['F77_OPTS'] = '-cpp -O3 '
opts['FCCPP'] = 'cpp'
opts['F90_OPTS'] = '-O3'
opts['F77_OPTS'] = '-O3'
opts['CPP_ON_OPTS'] = '-cpp -DXS -DISO -DLIBXC'
opts['LIB_ARP'] = 'libarpack.a'
opts['F90'] = spack_fc
opts['F77'] = spack_f77
if '+omp' in spec:
opts['LDFLAGS'] = self.compiler.openmp_flag + ' -DUSEOMP'
opts['F90_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
opts['F77_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
opts['SMPF90_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP'
opts['SMPF77_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP'
else:
opts['BUILDSMP'] = 'false'
if '%intel' in spec:
opts['F90_OPTS'] += ' -O3 -cpp -ip -unroll -scalar_rep '
opts['F90_OPTS'] += ' -cpp -ip -unroll -scalar_rep '
opts['CPP_ON_OPTS'] += ' -DIFORT -DFFTW'
if '%gcc' in spec:
opts['F90_OPTS'] += '-O3 -march=native -ffree-line-length-0'
opts['F90_OPTS'] += ' -march=native -ffree-line-length-0'
if '%gcc@10:' in spec:
# The INSTALL file says this will fix the GCC@10 issues
opts['F90_OPTS'] += ' -fallow-argument-mismatch'
opts['F77_OPTS'] += ' -fallow-argument-mismatch'
filter_file('FCFLAGS = @FCFLAGS@',
' '.join(['FCFLAGS = @FCFLAGS@', '-cpp',
self.compiler.openmp_flag]),
'src/libXC/src/Makefile.in')
if '+mkl' in spec:
if '%intel' in spec:
opts['LIB_LPK'] = '-mkl=parallel'
opts['LIB_LPK'] = '-mkl=parallel'
opts['INC_MKL'] = spec['mkl'].headers.include_flags
opts['LIB_MKL'] = spec['mkl'].libs.ld_flags
opts['F90_OPTS'] += spec['mkl'].headers.include_flags
else:
opts['LIB_LPK'] = ' '.join([spec['lapack'].libs.ld_flags,
spec['blas'].libs.ld_flags,
self.compiler.openmp_flag])
if '+omp' in spec:
opts['BUILDSMP'] = 'true'
if '+mpi' in spec:
opts['BUILDMPI'] = 'true'
opts['MPIF90'] = spec['mpi'].mpifc
opts['MPIF90_CPP_OPTS'] = self.compiler.openmp_flag
opts['MPIF90_CPP_OPTS'] += ' -DMPI -DMPIRHO -DMPISEC '
opts['MPIF90_CPP_OPTS'] = '-DMPI -DMPIRHO -DMPISEC'
opts['MPIF90_OPTS'] = ' '.join(['$(F90_OPTS)', '$(CPP_ON_OPTS) '
'$(MPIF90_CPP_OPTS)'])
opts['MPIF90MT'] = '$(MPIF90)'
if '+omp' in spec:
opts['BUILDMPISMP'] = 'true'
opts['SMPF90_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP'
opts['SMPF77_OPTS'] = opts['SMPF90_OPTS']
opts['SMP_LIBS'] = ''
else:
opts['BUILDMPI'] = 'false'
if '+scalapack' in spec:
opts['LIB_SCLPK'] = spec['scalapack'].libs.ld_flags
opts['LIB_SCLPK'] += ' ' + self.compiler.openmp_flag
opts['CPP_SCLPK'] = ' -DSCAL '
opts['LIBS_MPI'] = '$(LIB_SCLPK)'
opts['MPI_LIBS'] = '$(LIB_SCLPK)'
opts['MPIF90_CPP_OPTS'] += ' $(CPP_SCLPK) '
opts['USE_SYS_LAPACK'] = 'true'
opts['LIB_FFT'] = 'fftlib.a'
opts['LIB_BZINT'] = 'libbzint.a'
opts['LIBS'] = '$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)'
if '+mpi' not in spec or '+omp' not in spec:
opts['BUILDMPISMP'] = 'false'
# Write the build/make.inc file
with open('build/make.inc', 'a') as inc:
for key in opts:
inc.write('{0} = {1}\n'.format(key, opts[key]))
def install(self, spec, prefix):
install_tree('bin', prefix)
install_tree('bin', prefix.bin)
install_tree('species', prefix.species)
install_tree('tools', prefix.tools)
@ -114,6 +148,7 @@ def setup_run_environment(self, env):
env.set('EXCITINGCONVERT', self.prefix.xml.inputfileconverter)
env.set('TIMEFORMAT', ' Elapsed time = %0lR')
env.set('WRITEMINMAX', '1')
env.set('USE_SYS_LAPACK', 'true')
env.append_path('PYTHONPATH', self.prefix.tools.stm)
env.append_path('PATH', self.prefix.tools)
env.append_path('PATH', self.prefix)