133 lines
4.6 KiB
Python
133 lines
4.6 KiB
Python
# Copyright 2013-2020 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 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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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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# 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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# 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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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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# 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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config = {
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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'
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elif self.compiler.name == 'gcc':
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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 -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'
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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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# 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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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['F90'] = spec['mpi'].mpifc
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config['F77'] = spec['mpi'].mpif77
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else:
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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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# Libxc support
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if '+libxc' in spec:
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config['LIB_libxc'] = ' '.join([
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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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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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# The Elk Makefile does not provide an install target
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mkdir(prefix.bin)
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install('src/elk', prefix.bin)
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install('src/eos/eos', prefix.bin)
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install('src/spacegroup/spacegroup', prefix.bin)
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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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