Merge pull request #932 from adamjstewart/features/elk
Elk: Use new openmp_flag and mpi attributes
This commit is contained in:
Todd Gamblin
commit
d9cc1f85a5
@ -22,8 +22,9 @@
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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import spack
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from spack import *
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class Elk(Package):
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'''An all-electron full-potential linearised augmented-plane wave
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@ -35,79 +36,90 @@ class Elk(Package):
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version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592')
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# Elk provides these libraries, but allows you to specify your own
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variant('blas', default=True, description='Build with custom BLAS library')
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variant('lapack', default=True, description='Build with custom LAPACK library')
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variant('fft', default=True, description='Build with custom FFT library')
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variant('blas', default=True,
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description='Build with custom BLAS library')
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variant('lapack', default=True,
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description='Build with custom LAPACK library')
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variant('fft', default=True,
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description='Build with custom FFT library')
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# Elk does not provide these libraries, but allows you to use them
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variant('mpi', default=True, description='Enable MPI parallelism')
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variant('openmp', default=True, description='Enable OpenMP support')
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variant('libxc', default=True, description='Link to Libxc functional library')
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variant('mpi', default=True,
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description='Enable MPI parallelism')
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variant('openmp', default=True,
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description='Enable OpenMP support')
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variant('libxc', default=True,
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description='Link to Libxc functional library')
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depends_on('blas', when='+blas')
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depends_on('lapack', when='+lapack')
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depends_on('fftw', when='+fft')
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depends_on('mpi', when='+mpi')
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depends_on('mpi@2:', when='+mpi')
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depends_on('libxc', when='+libxc')
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# Cannot be built in parallel
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parallel = False
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def configure(self, spec):
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# Dictionary of configuration options
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config = {
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'MAKE': 'make',
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'F90': join_path(spack.build_env_path, 'f90'),
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'F77': join_path(spack.build_env_path, 'f77'),
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'AR': 'ar',
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'LIB_FFT': 'fftlib.a',
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'SRC_MPI': 'mpi_stub.f90',
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'SRC_OMP': 'omp_stub.f90',
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'SRC_libxc': 'libxcifc_stub.f90',
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'SRC_FFT': 'zfftifc.f90'
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'MAKE': 'make',
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'AR': 'ar'
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}
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# Compiler-specific flags
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flags = ''
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if self.compiler.name == 'intel':
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flags = '-O3 -ip -unroll -no-prec-div -openmp'
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if self.compiler.name == 'intel':
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flags = '-O3 -ip -unroll -no-prec-div'
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elif self.compiler.name == 'gcc':
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flags = '-O3 -ffast-math -funroll-loops -fopenmp'
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flags = '-O3 -ffast-math -funroll-loops'
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elif self.compiler.name == 'pgi':
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flags = '-O3 -mp -lpthread'
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flags = '-O3 -lpthread'
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elif self.compiler.name == 'g95':
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flags = '-O3 -fno-second-underscore'
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elif self.compiler.name == 'nag':
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flags = '-O4 -kind=byte -dusty -dcfuns'
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elif self.compiler.name == 'xl':
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flags = '-O3 -qsmp=omp'
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flags = '-O3'
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config['F90_OPTS'] = flags
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config['F77_OPTS'] = flags
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# BLAS/LAPACK support
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# Note: BLAS/LAPACK must be compiled with OpenMP support
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# if the +openmp variant is chosen
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blas = 'blas.a'
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lapack = 'lapack.a'
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if '+blas' in spec:
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blas = join_path(spec['blas'].prefix.lib, 'libblas.so')
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if '+blas' in spec:
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blas = spec['blas'].blas_shared_lib
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if '+lapack' in spec:
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lapack = join_path(spec['lapack'].prefix.lib, 'liblapack.so')
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config['LIB_LPK'] = ' '.join([lapack, blas]) # lapack must come before blas
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lapack = spec['lapack'].lapack_shared_lib
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# lapack must come before blas
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config['LIB_LPK'] = ' '.join([lapack, blas])
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# FFT support
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if '+fft' in spec:
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config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so')
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config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib,
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'libfftw3.so')
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config['SRC_FFT'] = 'zfftifc_fftw.f90'
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else:
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config['LIB_FFT'] = 'fftlib.a'
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config['SRC_FFT'] = 'zfftifc.f90'
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# MPI support
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if '+mpi' in spec:
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config.pop('SRC_MPI')
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config['F90'] = join_path(spec['mpi'].prefix.bin, 'mpif90')
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config['F77'] = join_path(spec['mpi'].prefix.bin, 'mpif77')
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config['F90'] = spec['mpi'].mpifc
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config['F77'] = spec['mpi'].mpif77
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else:
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config['F90'] = join_path(spack.build_env_path, 'f90')
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config['F77'] = join_path(spack.build_env_path, 'f77')
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config['SRC_MPI'] = 'mpi_stub.f90'
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# OpenMP support
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if '+openmp' in spec:
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config.pop('SRC_OMP')
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config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
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config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
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else:
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config['SRC_OMP'] = 'omp_stub.f90'
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# Libxc support
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if '+libxc' in spec:
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@ -120,13 +132,14 @@ def configure(self, spec):
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'libxc.f90',
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'libxcifc.f90'
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])
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else:
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config['SRC_libxc'] = 'libxcifc_stub.f90'
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# Write configuration options to include file
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with open('make.inc', 'w') as inc:
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for key in config:
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inc.write('{0} = {1}\n'.format(key, config[key]))
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def install(self, spec, prefix):
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# Elk only provides an interactive setup script
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self.configure(spec)
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@ -143,4 +156,3 @@ def install(self, spec, prefix):
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install_tree('examples', join_path(prefix, 'examples'))
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install_tree('species', join_path(prefix, 'species'))
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