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##############################################################################
# Copyright (c) 2013-2017, 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/spack/spack
# Please also see the NOTICE and LICENSE files 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
##############################################################################
import glob
import os.path
from spack import *
class Espresso(Package):
"""Quantum-ESPRESSO 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(
'6.1.0',
'db398edcad76e085f8c8a3f6ecb7aaab',
url='http://www.qe-forge.org/gf/download/frsrelease/240/1075/qe-6.1.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')
# Support for HDF5 has been added starting in version 6.1.0 and is
# still experimental, therefore we default to False for the variant
variant('hdf5', default=False, description='Builds with HDF5 support')
depends_on('blas')
depends_on('lapack')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi')
depends_on('fftw+mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('hdf5', when='+hdf5')
patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.004')
patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.003')
# We can't ask for scalapack or elpa if we don't want MPI
conflicts(
'+scalapack',
when='~mpi',
msg='scalapack is a parallel library and needs MPI support'
)
conflicts(
'+elpa',
when='~mpi',
msg='elpa is a parallel library and needs MPI support'
)
# Elpa is formally supported by @:5.4.0, but QE configure searches
# for it in the wrong folders (or tries to download it within
# the build directory). Instead of patching Elpa to provide the
# folder QE expects as a link, we issue a conflict here.
conflicts('+elpa', when='@:5.4.0')
conflicts('+hdf5', when='@:5.4.0')
# Spurious problems running in parallel the Makefile
# generated by the configure
parallel = False
def install(self, spec, prefix):
prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
options = ['-prefix={0}'.format(prefix_path)]
if '+mpi' in spec:
options.append('--enable-parallel=yes')
else:
options.append('--enable-parallel=no')
if '+openmp' in spec:
options.append('--enable-openmp')
if '+scalapack' in spec:
scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes'
options.append('--with-scalapack={0}'.format(scalapack_option))
if '+elpa' in spec:
# Spec for elpa
elpa = spec['elpa']
# Find where the Fortran module resides
elpa_module = find(elpa.prefix, 'elpa.mod')
# Compute the include directory from there: versions
# of espresso prior to 6.1 requires -I in front of the directory
elpa_include = '' if '@6.1:' in spec else '-I'
elpa_include += os.path.dirname(elpa_module[0])
options.extend([
'--with-elpa-include={0}'.format(elpa_include),
'--with-elpa-lib={0}'.format(elpa.libs[0])
])
if '+hdf5' in spec:
options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
# Add a list of directories to search
search_list = []
for dependency_spec in spec.dependencies():
search_list.extend([
dependency_spec.prefix.lib,
dependency_spec.prefix.lib64
])
search_list = " ".join(search_list)
options.extend([
'LIBDIRS={0}'.format(search_list),
'F90={0}'.format(env['SPACK_FC']),
'CC={0}'.format(env['SPACK_CC'])
])
configure(*options)
make('all')
if 'platform=darwin' in spec:
mkdirp(prefix.bin)
for filename in glob.glob("bin/*.x"):
install(filename, prefix.bin)
else:
make('install')
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