Elk update (#24432)
* elk package updated to handle 3 latest versions support for older versions is dropped * fixed typos * openmp dependency handling added * and for blis too * Retain support for elk 3, deprecate Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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@ -10,44 +10,96 @@ class Elk(MakefilePackage):
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"""An all-electron full-potential linearised augmented-plane wave
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(FP-LAPW) code with many advanced features."""
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homepage = 'http://elk.sourceforge.net/'
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homepage = 'https://elk.sourceforge.io/'
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url = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz'
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version('3.3.17', sha256='c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73')
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version('7.2.42', sha256='73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6')
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version('7.1.14', sha256='7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2')
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version('7.0.12', sha256='9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01')
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version('3.3.17', sha256='c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73', deprecated=True)
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# Elk provides these libraries, but allows you to specify your own
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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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# what linear algebra packages to use? the choices are
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# internal - use internal libraries
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# generic - use spack-provided blas and lapack
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# openblas - use openblas specifically, with special support for multithreading.
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# mkl - use mkl specifically, with special support for multithreading
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# should be used with fft=mkl
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# blis - use internal lapack and blas implementation from blis
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variant('linalg', default='internal', multi=False,
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description='Build with custom BLAS library',
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values=('internal', 'generic', 'openblas', 'mkl', 'blis'))
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# what FFT package to use? The choices are
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# internal - use internal library
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# fftw - fftw3 with special code
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# mkl - use mklr with fft code
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# should be used with linalg=mkls
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variant('fft', default='internal', multi=False,
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description='Build with custom FFT library',
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values=('internal', 'fftw', 'mkl'))
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# check that if fft=mkl then linalg=mkl and vice versa.
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conflicts('linalg=mkl', when='fft=fftw')
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conflicts('linalg=mkl', when='fft=internal')
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conflicts('linalg=blis', when='@:3')
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conflicts('fft=mkl', when='linalg=internal')
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conflicts('fft=mkl', when='linalg=generic')
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conflicts('fft=mkl', when='linalg=openblas')
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conflicts('fft=mkl', when='linalg=blis')
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# Elk does not provide these libraries, but allows you to use them
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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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variant('w90', default=False,
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description='wannier90 support, requires wannier90 library')
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depends_on('blas', when='linalg=generic')
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depends_on('lapack', when='linalg=generic')
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depends_on('mkl', when='linalg=mkl')
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depends_on('mkl threads=openmp', when='linalg=mkl +openmp')
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depends_on('openblas', when='linalg=openblas')
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depends_on('openblas threads=openmp', when='linalg=openblas +openmp')
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depends_on('blis', when='linalg=blis')
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depends_on('blis threads=openmp', when='linalg=blis +openmp')
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depends_on('fftw', when='fft=fftw')
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depends_on('fftw +openmp', when='fft=fftw +openmp')
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depends_on('mkl', when='fft=mkl')
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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@2:', when='+mpi')
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depends_on('libxc', when='+libxc')
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depends_on('libxc@5:', when='@7:+libxc')
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depends_on('libxc@:3', when='@:3+libxc')
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depends_on('wannier90', when='+w90')
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# Cannot be built in parallel
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parallel = False
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def edit(self, spec, prefix):
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# Dictionary of configuration options
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# Dictionary of configuration options with default values assigned
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config = {
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'MAKE': 'make',
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'AR': 'ar'
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}
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'AR': 'ar',
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'LIB_LPK': 'lapack.a blas.a',
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'LIB_FFT': 'fftlib.a',
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'SRC_MPI': 'mpi_stub.f90',
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'SRC_MKL': 'mkl_stub.f90',
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'SRC_OBLAS': 'oblas_stub.f90',
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'SRC_OMP': 'omp_stub.f90',
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'SRC_BLIS': 'blis_stub.f90',
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'SRC_libxc': 'libxcifc_stub.f90',
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'SRC_FFT': 'zfftifc.f90',
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'SRC_W90S': 'w90_stub.f90',
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'F90': spack_fc,
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'F77': spack_f77
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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'
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@ -64,26 +116,40 @@ def edit(self, spec, prefix):
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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 = spec['blas'].libs.joined()
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if '+lapack' in spec:
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lapack = spec['lapack'].libs.joined()
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# lapack must come before blas
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config['LIB_LPK'] = ' '.join([lapack, blas])
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if '+mpi' in spec:
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config['F90'] = spec['mpi'].mpifc
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config['F77'] = spec['mpi'].mpif77
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config['SRC_MPI'] = ' '
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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,
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'libfftw3.so')
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# OpenMP support
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if '+openmp' in spec:
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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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config['SRC_OMP'] = ' '
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# BLAS/LAPACK support
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# Note: openblas must be compiled with OpenMP support
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# if the +openmp variant is chosen
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if 'linalg=generic' in spec:
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blas = spec['blas'].libs.joined()
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lapack = spec['lapack'].libs.joined()
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config['LIB_LPK'] = ' '.join([lapack, blas])
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if 'linalg=openblas' in spec:
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config['LIB_LPK'] = spec['openblas'].libs.ld_flags
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config['SRC_OBLAS'] = ' '
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if 'linalg=mkl' in spec:
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config['LIB_LPK'] = spec['mkl'].libs.ld_flags
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config['SRC_MKL'] = ' '
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if 'linalg=blis' in spec:
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config['LIB_LPK'] = ' '.join(['lapack.a ', spec['blis'].libs.ld_flags])
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config['SRC_BLIS'] = ' '
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# FFT
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if 'fft=fftw' in spec:
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config['LIB_FFT'] = spec['fftw'].libs.ld_flags
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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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if 'fftw=mkl' in spec:
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config['LIB_FFT'] = spec['mkl'].libs.ld_flags
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config['SRC_FFT'] = ' '
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# MPI support
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if '+mpi' in spec:
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@ -93,13 +159,11 @@ def edit(self, spec, prefix):
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config['F90'] = spack_fc
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config['F77'] = spack_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['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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config['SRC_OMP'] = ' '
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# Libxc support
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if '+libxc' in spec:
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@ -107,13 +171,10 @@ def edit(self, spec, prefix):
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join_path(spec['libxc'].prefix.lib, 'libxcf90.so'),
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join_path(spec['libxc'].prefix.lib, 'libxc.so')
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])
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config['SRC_libxc'] = ' '.join([
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'libxc_funcs.f90',
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'libxc.f90',
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'libxcifc.f90'
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])
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if self.spec.satisfies('@7:'):
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config['SRC_libxc'] = 'libxcf90.f90 libxcifc.f90'
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else:
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config['SRC_libxc'] = 'libxcifc_stub.f90'
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config['SRC_libxc'] = 'libxc_funcs.f90 libxc.f90 libxcifc.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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