QMCPACK Update March 2020 - Part 2 (#15616)
* Add some comments explaining the choice of flag_handler. * Fix QMCPACK install method. * Add support for ppconvert. This requires a custom build method. * Fix QMCPACK setup_run_environment. Nexus should be properly supported now. * Cleaner way to check for intel-mkl in spec. * Remove build method and use build_targets property instead. * Additional fixed for install method. Effectively restoring the original install method. * Add the missing backslash to fix directory names. * Update var/spack/repos/builtin/packages/qmcpack/package.py Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/qmcpack/package.py Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/qmcpack/package.py Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com> * Omit these conflicts on mkl variants for now, will hopefully be supportted with new concretizer in a couple of months. Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
This commit is contained in:
Nichols A. Romero
GitHub
parent
d7454baa55
commit
c5e74fef32
2 changed files with 44 additions and 53 deletions
|
|
@ -59,6 +59,8 @@ class Qmcpack(CMakePackage, CudaPackage):
|
|||
variant('afqmc', default=False,
|
||||
description='Install with AFQMC support. NOTE that if used in '
|
||||
'combination with CUDA, only AFQMC will have CUDA.')
|
||||
variant('ppconvert', default=False,
|
||||
description='Install with pseudopotential converter.')
|
||||
|
||||
# Notes about CUDA-centric peculiarities:
|
||||
#
|
||||
|
|
@ -92,8 +94,9 @@ class Qmcpack(CMakePackage, CudaPackage):
|
|||
conflicts('^openblas+ilp64',
|
||||
msg='QMCPACK does not support OpenBLAS 64-bit integer variant')
|
||||
|
||||
conflicts('^intel-mkl+ilp64',
|
||||
msg='QMCPACK does not support MKL 64-bit integer variant')
|
||||
# Omitted for now due to concretizer bug
|
||||
# conflicts('^intel-mkl+ilp64',
|
||||
# msg='QMCPACK does not support MKL 64-bit integer variant')
|
||||
|
||||
# QMCPACK 3.6.0 or later requires support for C++14
|
||||
compiler_warning = 'QMCPACK 3.6.0 or later requires a ' \
|
||||
|
|
@ -184,6 +187,8 @@ class Qmcpack(CMakePackage, CudaPackage):
|
|||
patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
|
||||
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
|
||||
|
||||
# the default flag_handler for Spack causes problems for QMCPACK
|
||||
# https://spack.readthedocs.io/en/latest/packaging_guide.html#the-build-environment:
|
||||
flag_handler = CMakePackage.build_system_flags
|
||||
|
||||
@when('@:3.7.0')
|
||||
|
|
@ -194,6 +199,15 @@ def patch(self):
|
|||
'${LIBXML2_HOME}/lib $ENV{LIBXML2_HOME}/lib',
|
||||
'CMake/FindLibxml2QMC.cmake')
|
||||
|
||||
@property
|
||||
def build_targets(self):
|
||||
spec = self.spec
|
||||
targets = ['all']
|
||||
if '+ppconvert' in spec:
|
||||
targets.append('ppconvert')
|
||||
|
||||
return targets
|
||||
|
||||
def cmake_args(self):
|
||||
spec = self.spec
|
||||
args = []
|
||||
|
|
@ -323,79 +337,55 @@ def cmake_args(self):
|
|||
# Next two environment variables were introduced in QMCPACK 3.5.0
|
||||
# Prior to v3.5.0, these lines should be benign but CMake
|
||||
# may issue a warning.
|
||||
if 'intel-mkl' in spec:
|
||||
if '^mkl' in spec:
|
||||
args.append('-DENABLE_MKL=1')
|
||||
args.append('-DMKL_ROOT=%s' % env['MKLROOT'])
|
||||
else:
|
||||
args.append('-DENABLE_MKL=0')
|
||||
|
||||
# ppconvert is not build by default because it may exhibit numerical
|
||||
# issues on some systems
|
||||
if '+ppconvert' in spec:
|
||||
args.append('-DBUILD_PPCONVERT=1')
|
||||
else:
|
||||
args.append('-DBUILD_PPCONVERT=0')
|
||||
|
||||
return args
|
||||
|
||||
# QMCPACK 3.6.0 release and later has a functional 'make install',
|
||||
# the Spack 'def install' is retained for backwards compatiblity.
|
||||
# Note that the two install methods differ in their directory
|
||||
# structure. Additionally, we follow the recommendation on the Spack
|
||||
# website for defining the compilers to be the MPI compiler wrappers.
|
||||
# QMCPACK needs custom install method for a couple of reasons:
|
||||
# Firstly, wee follow the recommendation on the Spack website
|
||||
# for defining the compilers variables to be the MPI compiler wrappers.
|
||||
# https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
|
||||
@when('@3.6.0:')
|
||||
def install(self, spec, prefix):
|
||||
if '+mpi' in spec:
|
||||
env['CC'] = spec['mpi'].mpicc
|
||||
env['CXX'] = spec['mpi'].mpicxx
|
||||
env['F77'] = spec['mpi'].mpif77
|
||||
env['FC'] = spec['mpi'].mpifc
|
||||
|
||||
with working_dir(self.build_directory):
|
||||
make('install')
|
||||
|
||||
@when('@:3.5.0')
|
||||
def install(self, spec, prefix):
|
||||
if '+mpi' in spec:
|
||||
env['CC'] = spec['mpi'].mpicc
|
||||
env['CXX'] = spec['mpi'].mpicxx
|
||||
env['F77'] = spec['mpi'].mpif77
|
||||
env['FC'] = spec['mpi'].mpifc
|
||||
|
||||
# QMCPACK 'make install' does nothing, which causes
|
||||
# Spack to throw an error.
|
||||
#
|
||||
# This install method creates the top level directory
|
||||
# and copies the bin subdirectory into the appropriate
|
||||
# location. We do not copy include or lib at this time due
|
||||
# to technical difficulties in qmcpack itself.
|
||||
# Note that 3.6.0 release and later has a functioning 'make install',
|
||||
# but still does not install nexus, manual, etc. So, there is no compelling
|
||||
# reason to use QMCPACK's built-in version at this time.
|
||||
def install(self, spec, prefix):
|
||||
if '+mpi' in spec:
|
||||
env['CC'] = spec['mpi'].mpicc
|
||||
env['CXX'] = spec['mpi'].mpicxx
|
||||
env['F77'] = spec['mpi'].mpif77
|
||||
env['FC'] = spec['mpi'].mpifc
|
||||
|
||||
# create top-level directory
|
||||
mkdirp(prefix)
|
||||
|
||||
# We assume cwd is self.stage.source_path
|
||||
|
||||
# install manual
|
||||
# We assume cwd is self.stage.source_path, then
|
||||
# install manual, labs, and nexus
|
||||
install_tree('manual', prefix.manual)
|
||||
|
||||
# install nexus
|
||||
install_tree('labs', prefix.labs)
|
||||
install_tree('nexus', prefix.nexus)
|
||||
|
||||
with working_dir(self.build_directory):
|
||||
mkdirp(prefix)
|
||||
|
||||
# install binaries
|
||||
with working_dir(self.build_directory):
|
||||
install_tree('bin', prefix.bin)
|
||||
|
||||
# QMCPACK 3.6.0 install directory structure changed, thus there
|
||||
# thus are two version of the setup_run_environment method
|
||||
@when('@:3.5.0')
|
||||
def setup_run_environment(self, env):
|
||||
"""Set-up runtime environment for QMCPACK.
|
||||
Set PYTHONPATH for basic analysis scripts and for Nexus."""
|
||||
env.prepend_path('PYTHONPATH', self.prefix.nexus)
|
||||
Set PATH and PYTHONPATH for basic analysis scripts for Nexus."""
|
||||
|
||||
@when('@3.6.0:')
|
||||
def setup_run_environment(self, env):
|
||||
"""Set-up runtime environment for QMCPACK.
|
||||
Set PYTHONPATH for basic analysis scripts and for Nexus. Binaries
|
||||
are in the 'prefix' directory instead of 'prefix.bin' which is
|
||||
not set by the default module environment"""
|
||||
env.prepend_path('PATH', self.prefix)
|
||||
env.prepend_path('PYTHONPATH', self.prefix)
|
||||
env.prepend_path('PATH', self.prefix.nexus.bin)
|
||||
env.prepend_path('PYTHONPATH', self.prefix.nexus.lib)
|
||||
|
||||
@run_after('build')
|
||||
@on_package_attributes(run_tests=True)
|
||||
|
|
|
|||
|
|
@ -76,11 +76,12 @@ class QuantumEspresso(Package):
|
|||
patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
|
||||
|
||||
# Conflicts
|
||||
# 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'
|
||||
)
|
||||
# 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(
|
||||
|
|
|
|||
Loading…
Reference in a new issue