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from spack import *
import os
class Espresso(Package):
"""
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials
modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
"""
homepage = 'http://quantum-espresso.org'
url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support')
variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=True, description='Use elpa as an eigenvalue solver')
depends_on('blas')
depends_on('lapack')
depends_on('mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('fftw+mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi') # TODO : + mpi needed to avoid false dependencies installation
def check_variants(self, spec):
error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
if '+scalapack' in spec and '~mpi' in spec:
raise RuntimeError(error.format(variant='scalapack'))
if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
raise RuntimeError(error.format(variant='elpa'))
def install(self, spec, prefix):
from glob import glob
self.check_variants(spec)
options = ['-prefix=%s' % prefix.bin]
if '+mpi' in spec:
options.append('--enable-parallel')
if '+openmp' in spec:
options.append('--enable-openmp')
if '+scalapack' in spec:
options.append('--with-scalapack=yes')
if '+elpa' in spec:
options.append('--with-elpa=yes')
# Add a list of directories to search
search_list = []
for name, dependency_spec in spec.dependencies.iteritems():
search_list.extend([dependency_spec.prefix.lib,
dependency_spec.prefix.lib64])
search_list = " ".join(search_list)
options.append('LIBDIRS=%s' % search_list)
options.append('F90=%s' % os.environ['FC'])
configure(*options)
make('all')
if spec.architecture.startswith('darwin'):
mkdirp(prefix.bin)
for filename in glob("bin/*.x"):
install(filename, prefix.bin)
else:
make('install')
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