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from spack import *
import spack
class Elk(Package):
'''An all-electron full-potential linearised augmented-plane wave
(FP-LAPW) code with many advanced features.'''
homepage = 'http://elk.sourceforge.net/'
url = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz'
version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592')
# Elk provides these libraries, but allows you to specify your own
variant('blas', default=True, description='Build with custom BLAS library')
variant('lapack', default=True, description='Build with custom LAPACK library')
variant('fft', default=True, description='Build with custom FFT library')
# Elk does not provide these libraries, but allows you to use them
variant('mpi', default=True, description='Enable MPI parallelism')
variant('openmp', default=True, description='Enable OpenMP support')
variant('libxc', default=True, description='Link to Libxc functional library')
depends_on('blas', when='+blas')
depends_on('lapack', when='+lapack')
depends_on('fftw', when='+fft')
depends_on('mpi', when='+mpi')
depends_on('libxc', when='+libxc')
# Cannot be built in parallel
parallel = False
def configure(self, spec):
# Dictionary of configuration options
config = {
'MAKE': 'make',
'F90': join_path(spack.build_env_path, 'f90'),
'F77': join_path(spack.build_env_path, 'f77'),
'AR': 'ar',
'LIB_FFT': 'fftlib.a',
'SRC_MPI': 'mpi_stub.f90',
'SRC_OMP': 'omp_stub.f90',
'SRC_libxc': 'libxcifc_stub.f90',
'SRC_FFT': 'zfftifc.f90'
}
# Compiler-specific flags
flags = ''
if self.compiler.name == 'intel':
flags = '-O3 -ip -unroll -no-prec-div -openmp'
elif self.compiler.name == 'gcc':
flags = '-O3 -ffast-math -funroll-loops -fopenmp'
elif self.compiler.name == 'pgi':
flags = '-O3 -mp -lpthread'
elif self.compiler.name == 'g95':
flags = '-O3 -fno-second-underscore'
elif self.compiler.name == 'nag':
flags = '-O4 -kind=byte -dusty -dcfuns'
elif self.compiler.name == 'xl':
flags = '-O3 -qsmp=omp'
config['F90_OPTS'] = flags
config['F77_OPTS'] = flags
# BLAS/LAPACK support
blas = 'blas.a'
lapack = 'lapack.a'
if '+blas' in spec:
blas = join_path(spec['blas'].prefix.lib, 'libblas.so')
if '+lapack' in spec:
lapack = join_path(spec['lapack'].prefix.lib, 'liblapack.so')
config['LIB_LPK'] = ' '.join([lapack, blas]) # lapack must come before blas
# FFT support
if '+fft' in spec:
config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so')
config['SRC_FFT'] = 'zfftifc_fftw.f90'
# MPI support
if '+mpi' in spec:
config.pop('SRC_MPI')
config['F90'] = join_path(spec['mpi'].prefix.bin, 'mpif90')
config['F77'] = join_path(spec['mpi'].prefix.bin, 'mpif77')
# OpenMP support
if '+openmp' in spec:
config.pop('SRC_OMP')
# Libxc support
if '+libxc' in spec:
config['LIB_libxc'] = ' '.join([
join_path(spec['libxc'].prefix.lib, 'libxcf90.so'),
join_path(spec['libxc'].prefix.lib, 'libxc.so')
])
config['SRC_libxc'] = ' '.join([
'libxc_funcs.f90',
'libxc.f90',
'libxcifc.f90'
])
# Write configuration options to include file
with open('make.inc', 'w') as inc:
for key in config:
inc.write('{0} = {1}\n'.format(key, config[key]))
def install(self, spec, prefix):
# Elk only provides an interactive setup script
self.configure(spec)
make()
make('test')
# The Elk Makefile does not provide an install target
mkdirp(prefix.bin)
install('src/elk', prefix.bin)
install('src/eos/eos', prefix.bin)
install('src/spacegroup/spacegroup', prefix.bin)
install_tree('examples', join_path(prefix, 'examples'))
install_tree('species', join_path(prefix, 'species'))
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