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# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import glob
import os.path
from spack import *
class QuantumEspresso(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 = 'https://github.com/QEF/q-e/archive/qe-6.2.0.tar.gz'
version('6.2.0', '972176a58d16ae8cf0c9a308479e2b97')
version('6.1.0', '3fe861dcb5f6ec3d15f802319d5d801b')
version('5.4', '085f7e4de0952e266957bbc79563c54e')
version('5.3', 'be3f8778e302cffb89258a5f936a7592')
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='@6.1.0:+elpa ^elpa@2016.05.004')
patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^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)
# Apparently the build system of QE is so broken that:
#
# 1. The variable reported on stdout as HDF5_LIBS is actually
# called HDF5_LIB (singular)
# 2. The link flags omit a few `-L` from the line, and this
# causes the linker to break
#
# Below we try to match the entire HDF5_LIB line and substitute
# with the list of libraries that needs to be linked.
if '+hdf5' in spec:
make_inc = join_path(self.stage.source_path, 'make.inc')
hdf5_libs = ' '.join(spec['hdf5:hl,fortran'].libs)
filter_file(
'HDF5_LIB([\s]*)=([\s\w\-\/.,]*)',
'HDF5_LIB = {0}'.format(hdf5_libs),
make_inc
)
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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