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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# 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 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(
'5.4.0',
'8bb78181b39bd084ae5cb7a512c1cfe7',
url='http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz'
)
version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
variant('mpi', default=True, description='Builds with mpi support')
variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=True, description='Uses 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')
# TODO : + mpi needed to avoid false dependencies installation
depends_on('scalapack', when='+scalapack+mpi')
# Spurious problems running in parallel the Makefile
# generated by qe configure
parallel = False
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.satisfies('platform=darwin'):
mkdirp(prefix.bin)
for filename in glob("bin/*.x"):
install(filename, prefix.bin)
else:
make('install')
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