new package: berkeleygw (#21455)
This commit is contained in:
Miguel Dias Costa
GitHub
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commit
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var/spack/repos/builtin/packages/berkeleygw/package.py
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var/spack/repos/builtin/packages/berkeleygw/package.py
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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
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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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class Berkeleygw(MakefilePackage):
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"""BerkeleyGW is a many-body perturbation theory code for excited states,
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using the GW method and the GW plus Bethe-Salpeter equation (GW-BSE) method
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to solve respectively for quasiparticle excitations and optical properties of
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materials."""
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homepage = "https://berkeleygw.org"
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version('3.0.1',
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'7d8c2cc1ee679afb48efbdd676689d4d537226b50e13a049dbcb052aaaf3654f',
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url='https://berkeley.box.com/shared/static/m1dgnhiemo47lhxczrn6si71bwxoxor8.gz',
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expand=False)
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version('3.0',
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'ab411acead5e979fd42b8d298dbb0a12ce152e7be9eee0bb87e9e5a06a638e2a',
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url='https://berkeley.box.com/shared/static/lp6hj4kxr459l5a6t05qfuzl2ucyo03q.gz',
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expand=False)
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version('2.1',
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'31f3b643dd937350c3866338321d675d4a1b1f54c730b43ad74ae67e75a9e6f2',
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url='https://berkeley.box.com/shared/static/ze3azi5vlyw7hpwvl9i5f82kaiid6g0x.gz',
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expand=False)
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variant('mpi', default=True, description='Builds with MPI support')
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variant('elpa', default=True, description='Build with ELPA support')
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variant('python', default=False, description='Build with Python support')
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variant('openmp', default=True, description='Build with OpenMP support')
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variant('scalapack', default=True, description='Build with ScaLAPACK support')
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variant('hdf5', default=True, description='Builds with HDF5 support')
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variant('debug', default=False, description='Builds with DEBUG flag')
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variant('verbose', default=False, description='Builds with VERBOSE flag')
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depends_on('blas')
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depends_on('lapack')
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depends_on('scalapack')
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depends_on('mpi', when='+mpi')
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depends_on('hdf5+fortran+hl', when='+hdf5~mpi')
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depends_on('hdf5+fortran+hl+mpi', when='+hdf5+mpi')
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depends_on('scalapack', when='+scalapack+mpi')
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depends_on('elpa+openmp', when='+elpa+openmp')
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depends_on('elpa~openmp', when='+elpa~openmp')
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depends_on('fftw-api@3+openmp', when='+openmp')
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depends_on('fftw-api@3~openmp', when='~openmp')
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depends_on('python@:2', type=('build', 'run'), when='+python')
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depends_on('py-numpy@:1.16', type=('build', 'run'), when='+python')
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depends_on('py-setuptools@:44', type=('build', 'run'), when='+python')
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depends_on('py-h5py@:2', type=('build', 'run'), when='+hdf5+python')
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depends_on('perl', type='test')
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conflicts(
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'+scalapack',
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when='~mpi',
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msg='scalapack is a parallel library and needs MPI support'
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)
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conflicts(
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'+elpa',
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when='~mpi',
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msg='elpa is a parallel library and needs MPI support'
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)
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# the concretizer is selecting non threaded versions of fftw and openblas
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# even though +openmp is set... as a workaround, the conflicts below force
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# the user to spec ^fftw+openmp ^openblas threads=openmp
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# but this may also happen for other providers of fftw and blas...
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conflicts('^fftw~openmp', when='+openmp')
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conflicts('^openblas threads=none', when='+openmp')
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conflicts('^openblas threads=pthreads', when='+openmp')
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parallel = False
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def edit(self, spec, prefix):
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# archive is a tar file, despite the .gz expension
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tar = which('tar')
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tar('-x', '-f', self.stage.archive_file, '--strip-components=1')
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# get generic arch.mk template
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copy(join_path(self.stage.source_path, 'config', 'generic.mpi.linux.mk'),
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'arch.mk')
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if self.version == Version('2.1'):
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# don't try to install missing file
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filter_file('install manual.html', '#install manual.html', 'Makefile')
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# don't rebuild in the install and test steps
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filter_file('install: all', 'install:', 'Makefile')
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filter_file('check: all', 'check:', 'Makefile')
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# use parallelization in tests
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filter_file(r'cd testsuite \&\& \$\(MAKE\) check$',
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'cd testsuite && $(MAKE) check-parallel',
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'Makefile')
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# remove stack ulimit in order to run openmp tests
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filter_file(r'function run_testsuite\(\) {',
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'function run_testsuite() {\nulimit -s unlimited',
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'testsuite/run_testsuite.sh')
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def setup_build_environment(self, env):
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if self.run_tests:
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env.set('OMP_NUM_THREADS', '2')
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env.set('BGW_TEST_MPI_NPROCS', '2')
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def build(self, spec, prefix):
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buildopts = []
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paraflags = []
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if '+mpi' in spec:
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paraflags.append('-DMPI')
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if '+openmp' in spec:
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paraflags.append('-DOMP')
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spec.compiler_flags['fflags'].append(self.compiler.openmp_flag)
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buildopts.append('C_PARAFLAG=-DPARA')
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buildopts.append('PARAFLAG=%s' % ' '.join(paraflags))
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debugflag = ""
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if '+debug' in spec:
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debugflag += "-DDEBUG "
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if '+verbose' in spec:
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debugflag += "-DVERBOSE "
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buildopts.append('DEBUGFLAG=%s' % debugflag)
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buildopts.append('LINK=%s' % spec['mpi'].mpifc)
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buildopts.append('C_LINK=%s' % spec['mpi'].mpicxx)
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buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
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buildopts.append('C_OPTS=%s' % ' '.join(spec.compiler_flags['cflags']))
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mathflags = []
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mathflags.append('-DUSEFFTW3')
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buildopts.append('FFTWINCLUDE=%s' % spec['fftw-api'].prefix.include)
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fftwspec = spec['fftw-api:openmp' if '+openmp' in spec else 'fftw-api']
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buildopts.append('FFTWLIB=%s' % fftwspec.libs.ld_flags)
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buildopts.append('LAPACKLIB=%s' % spec['lapack'].libs.ld_flags)
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if '+scalapack' in spec:
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mathflags.append('-DUSESCALAPACK')
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buildopts.append('SCALAPACKLIB=%s' % spec['scalapack'].libs.ld_flags)
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if spec.satisfies('%intel'):
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buildopts.append('COMPFLAG=-DINTEL')
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buildopts.append('MOD_OPT=-module ')
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buildopts.append('F90free=%s -free' % spec['mpi'].mpifc)
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buildopts.append('FCPP=cpp -C -P -ffreestanding')
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buildopts.append('C_COMP=%s' % spec['mpi'].mpicc)
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buildopts.append('CC_COMP=%s' % spec['mpi'].mpicxx)
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buildopts.append('BLACSDIR=%s' % spec['scalapack'].libs)
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buildopts.append('BLACS=%s' % spec['scalapack'].libs.ld_flags)
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buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
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elif spec.satisfies('%gcc'):
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c_flags = '-std=c99'
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cxx_flags = '-std=c++0x'
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f90_flags = "-ffree-form -ffree-line-length-none -fno-second-underscore"
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if spec.satisfies('%gcc@10:'):
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c_flags += ' -fcommon'
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cxx_flags += ' -fcommon'
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f90_flags += ' -fallow-argument-mismatch'
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buildopts.append('COMPFLAG=-DGNU')
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buildopts.append('MOD_OPT=-J ')
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buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
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buildopts.append('FCPP=cpp -C -nostdinc')
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buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
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buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
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buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
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elif spec.satisfies('%fj'):
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c_flags = '-std=c99'
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cxx_flags = '-std=c++0x'
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f90_flags = "-Free"
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buildopts.append('COMPFLAG=')
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buildopts.append('MOD_OPT=-module ')
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buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
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buildopts.append('FCPP=cpp -C -nostdinc')
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buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
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buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
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buildopts.append('FOPTS=-Kfast -Knotemparraystack %s' %
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' '.join(spec.compiler_flags['fflags']))
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else:
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raise InstallError("Spack does not yet have support for building "
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"BerkeleyGW with compiler %s" % spec.compiler)
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if '+hdf5' in spec:
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mathflags.append('-DHDF5')
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buildopts.append('HDF5INCLUDE=%s' % spec['hdf5'].prefix.include)
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buildopts.append('HDF5LIB=%s' % spec['hdf5:hl,fortran'].libs.ld_flags)
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if '+elpa' in spec:
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mathflags.append('-DUSEELPA')
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elpa = spec['elpa']
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if '+openmp' in spec:
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elpa_suffix = '_openmp'
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else:
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elpa_suffix = ''
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elpa_incdir = elpa.headers.directories[0]
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elpa_libs = join_path(elpa.libs.directories[0],
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'libelpa%s.%s' % (elpa_suffix, dso_suffix))
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buildopts.append('ELPALIB=%s' % elpa_libs)
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buildopts.append('ELPAINCLUDE=%s' % join_path(elpa_incdir, 'modules'))
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buildopts.append('MATHFLAG=%s' % ' '.join(mathflags))
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make('all-flavors', *buildopts)
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def install(self, spec, prefix):
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make('install', 'INSTDIR=%s' % prefix)
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