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q-e-sirius: migrate to CMake (#22984)

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Harmen Stoppels 2021-04-14 17:42:30 +02:00 committed by GitHub
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commit b6be3d0c0b
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1 changed files with 38 additions and 286 deletions
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var/spack/repos/builtin/packages/q-e-sirius/package.py
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@ -5,7 +5,7 @@
# adapted from official quantum espresso package # adapted from official quantum espresso package
class QESirius(Package): class QESirius(CMakePackage):
"""SIRIUS enabled fork of QuantumESPRESSO. """ """SIRIUS enabled fork of QuantumESPRESSO. """
homepage = 'https://github.com/electronic-structure/q-e-sirius/' homepage = 'https://github.com/electronic-structure/q-e-sirius/'
@ -14,297 +14,49 @@ class QESirius(Package):
maintainers = ['simonpintarelli'] maintainers = ['simonpintarelli']
version('develop', branch='ristretto') version('develop-ristretto', branch='ristretto')
version('6.7-rc1-sirius', tag='v6.7-rc1-sirius')
version('6.5-rc2-sirius', sha256='460b678406eec36e4ee828c027929cf8720c3965a85c20084c53398b123c9ae9') variant('mpi', default=True, description='Builds with MPI support')
version('6.5-rc3-sirius', sha256='1bfb8c1bba815b5ab2d733f51a8f9aa7b079f2859e6f14e4dcda708ebf172b02') variant('openmp', default=True, description='Enables OpenMP support')
version('6.5-rc4-sirius', sha256='be5529d65e4b301d6a6d1235e8d88277171c1732768bf1cf0c7fdeae154c79f1') variant('scalapack', default=False, description='Enables SCALAPACK support')
variant('elpa', default=False, description='Uses ELPA as an eigenvalue solver')
variant('libxc', default=False, description='Support functionals through libxc')
variant('hdf5', default=False, description='Enables HDF5 support')
variant('mpi', default=True, description='Builds with mpi support') depends_on('sirius +fortran ~apps')
variant('openmp', default=True, description='Enables openMP support') depends_on('sirius +openmp', when='+openmp')
variant('scalapack', default=True, description='Enables scalapack support') depends_on('sirius@develop', when='@develop')
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='none', description='Builds with HDF5 support',
values=('parallel', 'serial', 'none'), multi=False
)
# Enables building Electron-phonon Wannier 'epw.x' executable
# http://epw.org.uk/Main/About
variant('epw', default=False,
description='Builds Electron-phonon Wannier executable')
# Apply upstream patches by default. Variant useful for 3rd party
# patches which are incompatible with upstream patches
desc = 'Apply recommended upstream patches. May need to be set '
desc += 'to False for third party patches or plugins'
variant('patch', default=True, description=desc)
# QMCPACK converter patch
# https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso
variant('qmcpack', default=False,
description='Build QE-to-QMCPACK wave function converter')
# Dependencies
depends_on('blas')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('sirius+fortran+shared')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi') depends_on('scalapack', when='+scalapack')
depends_on('elpa+openmp', when='+elpa+openmp') depends_on('elpa', when='+elpa')
depends_on('elpa~openmp', when='+elpa~openmp') depends_on('libxc', when='+libxc')
# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors depends_on('hdf5', when='+hdf5')
depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
depends_on('hdf5', when='+qmcpack')
# TODO: enable building EPW when ~mpi
depends_on('mpi', when='+epw')
# CONFLICTS SECTION depends_on('git', type='build')
# Omitted for now due to concretizer bug
# MKL with 64-bit integers not supported.
# conflicts(
# '^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('~mpi', when='+scalapack', msg='SCALAPACK requires MPI support')
conflicts( conflicts('~scalapack', when='+elpa', msg='ELPA requires SCALAPACK support')
'+scalapack',
when='~mpi',
msg='scalapack is a parallel library and needs MPI support'
)
conflicts( def cmake_args(self):
'+elpa', args = [
when='~mpi', '-DQE_ENABLE_SIRIUS=ON',
msg='elpa is a parallel library and needs MPI support' '-DQE_ENABLE_CUDA=OFF',
) '-DQE_LAPACK_INTERNAL=OFF',
'-DQE_ENABLE_DOC=OFF',
self.define_from_variant('QE_ENABLE_MPI', 'mpi'),
self.define_from_variant('QE_ENABLE_OPENMP', 'openmp'),
self.define_from_variant('QE_ENABLE_ELPA', 'elpa'),
self.define_from_variant('QE_ENABLE_LIBXC', 'libxc'),
self.define_from_variant('QE_ENABLE_HDF5', 'hdf5'),
self.define_from_variant('QE_ENABLE_SCALAPACK', 'scalapack')
]
# HDF5 support introduced in 6.1.0, but the configure had some limitations. # Work around spack issue #19970 where spack sets
# In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack # rpaths for MKL just during make, but cmake removes
# package for the default variant. This is only for hdf5=parallel variant. # them during make install.
# Support, for hdf5=serial was introduced in 6.4.1 but required a patch if '^mkl' in self.spec:
# for the serial (no MPI) case. This patch was to work around an issue args.append('-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON')
# that only manifested itself inside the Spack environment.
conflicts(
'hdf5=parallel',
when='@:6.0',
msg='parallel HDF5 support only in QE 6.1.0 and later'
)
conflicts( return args
'hdf5=serial',
when='@:6.4.0',
msg='serial HDF5 support only in QE 6.4.1 and later'
)
conflicts(
'hdf5=parallel',
when='~mpi',
msg='parallel HDF5 requires 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')
# Some QMCPACK converters are incompatible with upstream patches.
# HDF5 is a hard requirement. Need to do two HDF5 cases explicitly
# since Spack lacks support for expressing NOT operation.
conflicts(
'@6.4+patch',
when='+qmcpack',
msg='QE-to-QMCPACK wave function converter requires '
'deactivatation of upstream patches'
)
conflicts(
'@6.3:6.4.0 hdf5=serial',
when='+qmcpack',
msg='QE-to-QMCPACK wave function converter only '
'supported with parallel HDF5'
)
conflicts(
'hdf5=none',
when='+qmcpack',
msg='QE-to-QMCPACK wave function converter requires HDF5'
)
# The first version of Q-E to feature integrated EPW is 6.0.0,
# as per http://epw.org.uk/Main/DownloadAndInstall .
# Complain if trying to install a version older than this.
conflicts('+epw', when='@:5',
msg='EPW only available from version 6.0.0 and on')
# Below goes some constraints as shown in the link above.
# Constraints may be relaxed as successful reports
# of different compiler+mpi combinations arrive
# TODO: enable building EPW when ~mpi
conflicts('+epw', when='~mpi', msg='EPW needs MPI')
# EPW doesn't gets along well with OpenMPI 2.x.x
conflicts('+epw', when='^openmpi@2.0.0:2.999.999',
msg='OpenMPI version incompatible with EPW')
# EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12',
msg='PGI+OpenMPI version combo incompatible with EPW')
# 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)]
sirius = spec['sirius']
options.append('LIBS={0}'.format(sirius.libs[0]))
options.append('LD_LIBS={0}'.format(sirius.libs[0]))
options.append('--disable-xml')
# 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(spack_cc))
options.append('F77={0}'.format(spack_f77))
options.append('F90={0}'.format(spack_fc))
header_dir = sirius.headers.directories[0]
f90flags = 'F90FLAGS=-cpp -I {0}/sirius'.format(header_dir)
if self.spec.satisfies('%gcc@10:'):
f90flags += ' -fallow-argument-mismatch'
options.append(f90flags)
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 '^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
# qe-6.5 fails to detect MKL for FFT if BLAS_LIBS is set due to
# an unfortunate upsteam change in their autoconf/configure:
# - qe-6.5/install/m4/x_ac_qe_blas.m4 only sets 'have_blas'
# but no 'have_mkl' if BLAS_LIBS is set (which seems to be o.k.)
# - however, qe-6.5/install/m4/x_ac_qe_fft.m4 in 6.5 unfortunately
# relies on x_ac_qe_blas.m4 to detect MKL and set 'have_mkl'
# - qe-5.4 up to 6.4.1 had a different logic and worked fine with
# BLAS_LIBS being set
# However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
# MKLROOT is set (which SPACK does automatically for ^mkl)
if not ('quantum-espresso@6.5' in spec and '^mkl' in spec):
options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
if '+scalapack' in spec:
scalapack_option = 'intel' if '^mkl' in spec else 'yes'
options.append('--with-scalapack={0}'.format(scalapack_option))
if '+elpa' in spec:
# Spec for elpa
elpa = spec['elpa']
# 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 += join_path(
elpa.headers.directories[0],
'modules'
)
options.extend([
'--with-elpa-include={0}'.format(elpa_include),
'--with-elpa-lib={0}'.format(elpa.libs[0])
])
if spec.variants['hdf5'].value != 'none':
options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
if spec.satisfies('@6.4.1,6.5'):
options.extend([
'--with-hdf5-include={0}'.format(
spec['hdf5'].headers.directories[0]
),
'--with-hdf5-libs={0}'.format(
spec['hdf5:hl,fortran'].libs.ld_flags
)
])
configure(*options)
# Filter file must be applied after configure executes
# QE 6.1.0 to QE 6.4 have `-L` missing in front of zlib library
# This issue is backported through an internal patch in 6.4.1, but
# can't be applied to the '+qmcpack' variant
if spec.variants['hdf5'].value != 'none':
if (spec.satisfies('@6.1.0:6.4.0') or
(spec.satisfies('@6.4.1') and '+qmcpack' in spec)):
make_inc = join_path(self.stage.source_path, 'make.inc')
zlib_libs = spec['zlib'].prefix.lib + ' -lz'
filter_file(
zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc
)
if '+epw' in spec:
make('all', 'epw')
else:
make('all')
if 'platform=darwin' in spec:
mkdirp(prefix.bin)
install('bin/*.x', prefix.bin)
else:
make('install')