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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://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.tar.gz'
git = 'https://gitlab.com/QEF/q-e.git'
version('6.3', '1b67687d90d1d16781d566d44d14634c')
version('6.2.1', '769cc973382156bffd35254c3dbaf453')
version('6.2.0', '972176a58d16ae8cf0c9a308479e2b97')
version('6.1.0', '3fe861dcb5f6ec3d15f802319d5d801b')
version('6.0.0', 'd915f2faf69d0e499f8e1681c42cbfc9')
version('5.4', '085f7e4de0952e266957bbc79563c54e')
version('5.3', 'be3f8778e302cffb89258a5f936a7592')
version('develop', branch='develop')
version('latest-backports', branch='qe-6.3-backports')
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=False, 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')
# Dependencies
depends_on('blas')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
depends_on('hdf5@1.8.16:+fortran', 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')
# Conflicts
# MKL with 64-bit integers not supported.
conflicts(
'^intel-mkl+ilp64',
msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
)
# 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'
)
# HDF5 support introduced in 6.1 but requires MPI, develop
# branch and future releases will support serial HDF5
conflicts('+hdf5', when='@:6.0.0')
conflicts(
'+hdf5',
when='~mpi@6.1.0:6.3',
msg='HDF5 support only available with MPI for QE 6.1:6.3'
)
# 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')
# Spurious problems running in parallel the Makefile
# generated by the configure
parallel = False
# QE upstream patches
# QE 6.3 requires multiple patches to fix MKL detection
# There may still be problems on Mac with MKL detection
patch_url = 'https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff'
patch_checksum = 'bc8c5b8523156cee002d97dab42a5976dffae20605da485a427b902a236d7e6b'
patch(patch_url, sha256=patch_checksum, when='@6.3:6.3.0')
# QE 6.3 `make install` broken and a patch must be applied
patch_url = 'https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff'
patch_checksum = 'b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca'
patch(patch_url, sha256=patch_checksum, when='@6.3:6.3.0')
def install(self, spec, prefix):
prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
options = ['-prefix={0}'.format(prefix_path)]
# QE autoconf compiler variables has some limitations:
# 1. There is no explicit MPICC variable so we must re-purpose
# CC for the case of MPI.
# 2. F90 variable is set to be consistent with MPIF90 wrapper
# 3. If an absolute path for F90 is set, the build system breaks.
#
# Thus, due to 2. and 3. the F90 variable is not explictly set
# because it would be mostly pointless and could lead to erroneous
# behaviour.
if '+mpi' in spec:
mpi = spec['mpi']
options.append('--enable-parallel=yes')
options.append('MPIF90={0}'.format(mpi.mpifc))
options.append('CC={0}'.format(mpi.mpicc))
else:
options.append('--enable-parallel=no')
options.append('CC={0}'.format(env['SPACK_CC']))
options.append('F77={0}'.format(env['SPACK_F77']))
if '+openmp' in spec:
options.append('--enable-openmp')
# QE external BLAS, FFT, SCALAPACK detection is a bit tricky.
# More predictable to pass in the correct link line to QE.
# If external detection of BLAS, LAPACK and FFT fails, QE
# is supposed to revert to internal versions of these libraries
# instead -- but more likely it will pickup versions of these
# libraries found in its the system path, e.g. Red Hat or
# Ubuntu's FFTW3 package.
# FFT
# FFT detection gets derailed if you pass into the CPPFLAGS, instead
# you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory.
# QE supports an internal FFTW2, but only an external FFTW3 interface.
if '^intel-mkl' in spec:
# A seperate FFT library is not needed when linking against MKL
options.append(
'FFTW_INCLUDE={0}'.format(join_path(env['MKLROOT'],
'include/fftw')))
if '^fftw@3:' in spec:
fftw_prefix = spec['fftw'].prefix
options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include))
fftw_ld_flags = spec['fftw'].libs.ld_flags
options.append('FFT_LIBS={0}'.format(fftw_ld_flags))
# External BLAS and LAPACK requires the correct link line into
# BLAS_LIBS, do no use LAPACK_LIBS as the autoconf scripts indicate
# that this variable is largely ignored/obsolete.
# For many Spack packages, lapack.libs = blas.libs, hence it will
# appear twice in in link line but this is harmless
lapack_blas = spec['lapack'].libs + spec['blas'].libs
options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
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))
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(r'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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