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Update quantum-espresso package (#27808)

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* Override compiler as MPI wrapper in CMake.

* Refine quantum-espresso variant interations.

* Correct formatting.
This commit is contained in:
Ye Luo 2021-12-10 12:18:32 -06:00 committed by GitHub
parent 140a2721e6
commit 363a263114
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1 changed files with 114 additions and 119 deletions
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var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -48,15 +48,54 @@ class QuantumEspresso(CMakePackage):
destination='.'
)
variant('cmake', default=False, description='Builds via CMake')
conflicts('+cmake', when='@:6.7', msg='+cmake works since QE v6.8')
variant('cmake', default=True, description='Builds via CMake')
with when('+cmake'):
depends_on("cmake@3.14.0:", type="build")
conflicts('@:6.7', msg='+cmake works since QE v6.8')
variant('libxc', default=False, description='Uses libxc')
depends_on('libxc@5.1.2:', when='+libxc')
# TODO
# variant(
# 'gpu', default='none', description='Builds with GPU support',
# values=('nvidia', 'none'), multi=False
# )
variant('openmp', default=False, description='Enables openMP support')
# Need OpenMP threaded FFTW and BLAS libraries when configured
# with OpenMP support
with when('+openmp'):
conflicts('^fftw~openmp')
conflicts('^amdfftw~openmp')
conflicts('^openblas threads=none')
conflicts('^openblas threads=pthreads')
# 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 = desc + 'to False for third party patches or plugins'
variant('patch', default=True, description=desc)
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')
variant('libxc', default=False, description='Uses libxc')
conflicts('+libxc', when='~cmake', msg='Using libxc requires building with CMake')
with when('+mpi'):
depends_on('mpi')
variant('scalapack', default=True, description='Enables scalapack support')
with when('+scalapack'):
depends_on('scalapack')
variant('elpa', default=False, description='Uses elpa as an eigenvalue solver')
with when('+elpa'):
# CMake builds only support elpa without openmp
depends_on('elpa~openmp', when='+cmake')
depends_on('elpa+openmp', when='+openmp~cmake')
depends_on('elpa~openmp', when='~openmp~cmake')
# 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('@:5.4.0', msg='+elpa requires QE >= 6.0')
# Support for HDF5 has been added starting in version 6.1.0 and is
# still experimental, therefore we default to False for the variant
@ -65,68 +104,9 @@ class QuantumEspresso(CMakePackage):
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')
conflicts('~epw', when='+cmake', msg='epw cannot be turned off when using CMake')
# 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 = 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')
variant('environ', default=False,
description='Enables support for introducing environment effects '
'into atomistic first-principles simulations.'
'See http://quantum-environ.org/about.html')
conflicts('+environ', when='+cmake', msg='environ doesn\'t work with CMake')
# Dependencies
depends_on("cmake@3.14.0:", type="build", when='+cmake')
depends_on('blas')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi')
# CMake builds only support elpa without openmp
depends_on('elpa~openmp', when='+elpa+cmake')
depends_on('elpa+openmp', when='+elpa+openmp~cmake')
depends_on('elpa~openmp', when='+elpa~openmp~cmake')
# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
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 and ~cmake
depends_on('mpi', when='+epw~cmake')
depends_on('libxc@5.1.2:', when='+libxc')
# CONFLICTS SECTION
# 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(
'+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 6.1.0, but the configure had some limitations.
# In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack
@ -152,53 +132,75 @@ class QuantumEspresso(CMakePackage):
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')
# 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')
# 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'
)
with when('+qmcpack'):
# 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',
msg='QE-to-QMCPACK wave function converter requires '
'deactivatation of upstream patches'
)
conflicts(
'@6.3:6.4.0 hdf5=serial',
msg='QE-to-QMCPACK wave function converter only '
'supported with parallel HDF5'
)
conflicts(
'hdf5=none',
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')
# Enables building Electron-phonon Wannier 'epw.x' executable
# http://epw.org.uk/Main/About
variant('epw', default=False,
description='Builds Electron-phonon Wannier executable')
conflicts('~epw', when='+cmake', msg='epw cannot be turned off when using CMake')
# Below goes some constraints as shown in the link above.
# Constraints may be relaxed as successful reports
# of different compiler+mpi combinations arrive
with when('+epw'):
# 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('@:5', msg='EPW only available from version 6.0.0 and on')
# TODO: enable building EPW when ~mpi and ~cmake
conflicts('+epw', when='~mpi~cmake', msg='EPW needs MPI')
# Below goes some constraints as shown in the link above.
# Constraints may be relaxed as successful reports
# of different compiler+mpi combinations arrive
# EPW doesn't gets along well with OpenMPI 2.x.x
conflicts('+epw', when='^openmpi@2.0.0:2',
msg='OpenMPI version incompatible with EPW')
# TODO: enable building EPW when ~mpi and ~cmake
conflicts('~mpi', when='~cmake', msg='EPW needs MPI when ~cmake')
# 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')
# EPW doesn't gets along well with OpenMPI 2.x.x
conflicts('^openmpi@2.0.0:2',
msg='OpenMPI version incompatible with EPW')
# EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
conflicts('^openmpi@1.10.7%pgi@17.0:17.12',
msg='PGI+OpenMPI version combo incompatible with EPW')
variant('environ', default=False,
description='Enables support for introducing environment effects '
'into atomistic first-principles simulations.'
'See http://quantum-environ.org/about.html')
conflicts('+environ', when='+cmake', msg='environ doesn\'t work with CMake')
# Dependencies not affected by variants
depends_on('blas')
depends_on('lapack')
depends_on('fftw-api@3')
# CONFLICTS SECTION
# 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'
# )
# PATCHES SECTION
# THIRD-PARTY PATCHES
@ -226,18 +228,6 @@ class QuantumEspresso(CMakePackage):
patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack')
# 6.8
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.8.diff'
patch_checksum = '69f7fbd72aba810c35a0b034188e45bea8f9f11d3150c0715e1b3518d5c09248'
patch(patch_url, sha256=patch_checksum, when='@6.8+qmcpack')
# Need OpenMP threaded FFTW and BLAS libraries when configured
# with OpenMP support
conflicts('^fftw~openmp', when='+openmp')
conflicts('^amdfftw~openmp', when='+openmp')
conflicts('^openblas threads=none', when='+openmp')
conflicts('^openblas threads=pthreads', when='+openmp')
# 6.4.1
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
@ -324,6 +314,11 @@ def cmake_args(self):
self.define_from_variant('QE_ENABLE_LIBXC', 'libxc'),
]
# QE prefers taking MPI compiler wrappers as CMake compilers.
if '+mpi' in spec:
cmake_args.append(self.define('CMAKE_C_COMPILER', spec['mpi'].mpicc))
cmake_args.append(self.define('CMAKE_Fortran_COMPILER', spec['mpi'].mpifc))
if not spec.satisfies('hdf5=none'):
cmake_args.append(self.define('QE_ENABLE_HDF5', True))