# 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 import *
class Berkeleygw(MakefilePackage):
"""BerkeleyGW is a many-body perturbation theory code for excited states,
using the GW method and the GW plus Bethe-Salpeter equation (GW-BSE) method
to solve respectively for quasiparticle excitations and optical properties of
materials."""
homepage = "https://berkeleygw.org"
maintainers = ['migueldiascosta']
version('3.0.1',
'7d8c2cc1ee679afb48efbdd676689d4d537226b50e13a049dbcb052aaaf3654f',
url='https://berkeley.box.com/shared/static/m1dgnhiemo47lhxczrn6si71bwxoxor8.gz',
expand=False)
version('3.0',
'ab411acead5e979fd42b8d298dbb0a12ce152e7be9eee0bb87e9e5a06a638e2a',
url='https://berkeley.box.com/shared/static/lp6hj4kxr459l5a6t05qfuzl2ucyo03q.gz',
expand=False)
version('2.1',
'31f3b643dd937350c3866338321d675d4a1b1f54c730b43ad74ae67e75a9e6f2',
url='https://berkeley.box.com/shared/static/ze3azi5vlyw7hpwvl9i5f82kaiid6g0x.gz',
expand=False)
variant('mpi', default=True, description='Builds with MPI support')
variant('elpa', default=True, description='Build with ELPA support')
variant('python', default=False, description='Build with Python support')
variant('openmp', default=True, description='Build with OpenMP support')
variant('scalapack', default=True, description='Build with ScaLAPACK support')
variant('hdf5', default=True, description='Builds with HDF5 support')
variant('debug', default=False, description='Builds with DEBUG flag')
variant('verbose', default=False, description='Builds with VERBOSE flag')
depends_on('blas')
depends_on('lapack')
depends_on('scalapack')
depends_on('mpi', when='+mpi')
depends_on('hdf5+fortran+hl', when='+hdf5~mpi')
depends_on('hdf5+fortran+hl+mpi', when='+hdf5+mpi')
depends_on('scalapack', when='+scalapack+mpi')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('fftw-api@3+openmp', when='+openmp')
depends_on('fftw-api@3~openmp', when='~openmp')
depends_on('python@:2', type=('build', 'run'), when='+python')
depends_on('py-numpy@:1.16', type=('build', 'run'), when='+python')
depends_on('py-setuptools@:44', type=('build', 'run'), when='+python')
depends_on('py-h5py@:2', type=('build', 'run'), when='+hdf5+python')
depends_on('perl', type='test')
conflicts(
'+scalapack',
when='~mpi',
msg='scalapack is a parallel library and needs MPI support'
)
conflicts(
'+elpa',
when='~mpi',
msg='elpa is a parallel library and needs MPI support'
)
# Force openmp propagation on some providers of blas / fftw-api
with when('+openmp'):
depends_on('fftw+openmp', when='^fftw')
depends_on('amdfftw+openmp', when='^amdfftw')
depends_on('openblas threads=openmp', when='^openblas')
depends_on('amdblis threads=openmp', when='^amdblis')
parallel = False
def edit(self, spec, prefix):
# archive is a tar file, despite the .gz expension
tar = which('tar')
tar('-x', '-f', self.stage.archive_file, '--strip-components=1')
# get generic arch.mk template
copy(join_path(self.stage.source_path, 'config', 'generic.mpi.linux.mk'),
'arch.mk')
if self.version == Version('2.1'):
# don't try to install missing file
filter_file('install manual.html', '#install manual.html', 'Makefile')
# don't rebuild in the install and test steps
filter_file('install: all', 'install:', 'Makefile')
filter_file('check: all', 'check:', 'Makefile')
# use parallelization in tests
filter_file(r'cd testsuite \&\& \$\(MAKE\) check$',
'cd testsuite && $(MAKE) check-parallel',
'Makefile')
# remove stack ulimit in order to run openmp tests
filter_file(r'function run_testsuite\(\) {',
'function run_testsuite() {\nulimit -s unlimited',
'testsuite/run_testsuite.sh')
def setup_build_environment(self, env):
if self.run_tests:
env.set('OMP_NUM_THREADS', '2')
env.set('BGW_TEST_MPI_NPROCS', '2')
def build(self, spec, prefix):
buildopts = []
paraflags = []
if '+mpi' in spec:
paraflags.append('-DMPI')
if '+openmp' in spec:
paraflags.append('-DOMP')
spec.compiler_flags['fflags'].append(self.compiler.openmp_flag)
buildopts.append('C_PARAFLAG=-DPARA')
buildopts.append('PARAFLAG=%s' % ' '.join(paraflags))
debugflag = ""
if '+debug' in spec:
debugflag += "-DDEBUG "
if '+verbose' in spec:
debugflag += "-DVERBOSE "
buildopts.append('DEBUGFLAG=%s' % debugflag)
buildopts.append('LINK=%s' % spec['mpi'].mpifc)
buildopts.append('C_LINK=%s' % spec['mpi'].mpicxx)
buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
buildopts.append('C_OPTS=%s' % ' '.join(spec.compiler_flags['cflags']))
mathflags = []
mathflags.append('-DUSEFFTW3')
buildopts.append('FFTWINCLUDE=%s' % spec['fftw-api'].prefix.include)
fftwspec = spec['fftw-api:openmp' if '+openmp' in spec else 'fftw-api']
buildopts.append('FFTWLIB=%s' % fftwspec.libs.ld_flags)
buildopts.append('LAPACKLIB=%s' % spec['lapack'].libs.ld_flags)
if '+scalapack' in spec:
mathflags.append('-DUSESCALAPACK')
buildopts.append('SCALAPACKLIB=%s' % spec['scalapack'].libs.ld_flags)
if spec.satisfies('%intel'):
buildopts.append('COMPFLAG=-DINTEL')
buildopts.append('MOD_OPT=-module ')
buildopts.append('F90free=%s -free' % spec['mpi'].mpifc)
buildopts.append('FCPP=cpp -C -P -ffreestanding')
buildopts.append('C_COMP=%s' % spec['mpi'].mpicc)
buildopts.append('CC_COMP=%s' % spec['mpi'].mpicxx)
buildopts.append('BLACSDIR=%s' % spec['scalapack'].libs)
buildopts.append('BLACS=%s' % spec['scalapack'].libs.ld_flags)
buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
elif spec.satisfies('%gcc'):
c_flags = '-std=c99'
cxx_flags = '-std=c++0x'
f90_flags = "-ffree-form -ffree-line-length-none -fno-second-underscore"
if spec.satisfies('%gcc@10:'):
c_flags += ' -fcommon'
cxx_flags += ' -fcommon'
f90_flags += ' -fallow-argument-mismatch'
buildopts.append('COMPFLAG=-DGNU')
buildopts.append('MOD_OPT=-J ')
buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
buildopts.append('FCPP=cpp -C -nostdinc')
buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
elif spec.satisfies('%fj'):
c_flags = '-std=c99'
cxx_flags = '-std=c++0x'
f90_flags = "-Free"
buildopts.append('COMPFLAG=')
buildopts.append('MOD_OPT=-module ')
buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
buildopts.append('FCPP=cpp -C -nostdinc')
buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
buildopts.append('FOPTS=-Kfast -Knotemparraystack %s' %
' '.join(spec.compiler_flags['fflags']))
else:
raise InstallError("Spack does not yet have support for building "
"BerkeleyGW with compiler %s" % spec.compiler)
if '+hdf5' in spec:
mathflags.append('-DHDF5')
buildopts.append('HDF5INCLUDE=%s' % spec['hdf5'].prefix.include)
buildopts.append('HDF5LIB=%s' % spec['hdf5:hl,fortran'].libs.ld_flags)
if '+elpa' in spec:
mathflags.append('-DUSEELPA')
elpa = spec['elpa']
if '+openmp' in spec:
elpa_suffix = '_openmp'
else:
elpa_suffix = ''
elpa_incdir = elpa.headers.directories[0]
elpa_libs = join_path(elpa.libs.directories[0],
'libelpa%s.%s' % (elpa_suffix, dso_suffix))
buildopts.append('ELPALIB=%s' % elpa_libs)
buildopts.append('ELPAINCLUDE=%s' % join_path(elpa_incdir, 'modules'))
buildopts.append('MATHFLAG=%s' % ' '.join(mathflags))
make('all-flavors', *buildopts)
def install(self, spec, prefix):
make('install', 'INSTDIR=%s' % prefix)
