diff --git a/var/spack/repos/builtin/packages/elk/package.py b/var/spack/repos/builtin/packages/elk/package.py
index 9367dfdd78b1744eb1751775dbdabcb8703ad0ee..b089e585dd15f56f96c3d171cb092e6810aa2597 100644
--- a/var/spack/repos/builtin/packages/elk/package.py
+++ b/var/spack/repos/builtin/packages/elk/package.py
@@ -22,8 +22,9 @@
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
-from spack import *
import spack
+from spack import *
+
class Elk(Package):
'''An all-electron full-potential linearised augmented-plane wave
@@ -35,79 +36,90 @@ class Elk(Package):
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')
+ 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')
+ 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('mpi@2:', 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'
+ 'MAKE': 'make',
+ 'AR': 'ar'
}
# Compiler-specific flags
flags = ''
- if self.compiler.name == 'intel':
- flags = '-O3 -ip -unroll -no-prec-div -openmp'
+ if self.compiler.name == 'intel':
+ flags = '-O3 -ip -unroll -no-prec-div'
elif self.compiler.name == 'gcc':
- flags = '-O3 -ffast-math -funroll-loops -fopenmp'
+ flags = '-O3 -ffast-math -funroll-loops'
elif self.compiler.name == 'pgi':
- flags = '-O3 -mp -lpthread'
+ flags = '-O3 -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'
+ flags = '-O3'
config['F90_OPTS'] = flags
config['F77_OPTS'] = flags
# BLAS/LAPACK support
+ # Note: BLAS/LAPACK must be compiled with OpenMP support
+ # if the +openmp variant is chosen
blas = 'blas.a'
lapack = 'lapack.a'
- if '+blas' in spec:
- blas = join_path(spec['blas'].prefix.lib, 'libblas.so')
+ if '+blas' in spec:
+ blas = spec['blas'].blas_shared_lib
if '+lapack' in spec:
- lapack = join_path(spec['lapack'].prefix.lib, 'liblapack.so')
- config['LIB_LPK'] = ' '.join([lapack, blas]) # lapack must come before blas
+ lapack = spec['lapack'].lapack_shared_lib
+ # lapack must come before blas
+ config['LIB_LPK'] = ' '.join([lapack, blas])
# FFT support
if '+fft' in spec:
- config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so')
+ config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib,
+ 'libfftw3.so')
config['SRC_FFT'] = 'zfftifc_fftw.f90'
+ else:
+ config['LIB_FFT'] = 'fftlib.a'
+ config['SRC_FFT'] = 'zfftifc.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')
+ config['F90'] = spec['mpi'].mpifc
+ config['F77'] = spec['mpi'].mpif77
+ else:
+ config['F90'] = join_path(spack.build_env_path, 'f90')
+ config['F77'] = join_path(spack.build_env_path, 'f77')
+ config['SRC_MPI'] = 'mpi_stub.f90'
# OpenMP support
if '+openmp' in spec:
- config.pop('SRC_OMP')
+ config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
+ config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
+ else:
+ config['SRC_OMP'] = 'omp_stub.f90'
# Libxc support
if '+libxc' in spec:
@@ -120,13 +132,14 @@ def configure(self, spec):
'libxc.f90',
'libxcifc.f90'
])
+ else:
+ config['SRC_libxc'] = 'libxcifc_stub.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)
@@ -143,4 +156,3 @@ def install(self, spec, prefix):
install_tree('examples', join_path(prefix, 'examples'))
install_tree('species', join_path(prefix, 'species'))
-