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
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@ -59,6 +59,8 @@ class Qmcpack(CMakePackage, CudaPackage):
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variant('afqmc', default=False,
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description='Install with AFQMC support. NOTE that if used in '
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'combination with CUDA, only AFQMC will have CUDA.')
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variant('ppconvert', default=False,
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description='Install with pseudopotential converter.')
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# Notes about CUDA-centric peculiarities:
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#
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@ -92,8 +94,9 @@ class Qmcpack(CMakePackage, CudaPackage):
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conflicts('^openblas+ilp64',
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msg='QMCPACK does not support OpenBLAS 64-bit integer variant')
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conflicts('^intel-mkl+ilp64',
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msg='QMCPACK does not support MKL 64-bit integer variant')
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# Omitted for now due to concretizer bug
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# conflicts('^intel-mkl+ilp64',
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# msg='QMCPACK does not support MKL 64-bit integer variant')
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# QMCPACK 3.6.0 or later requires support for C++14
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compiler_warning = 'QMCPACK 3.6.0 or later requires a ' \
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@ -184,6 +187,8 @@ class Qmcpack(CMakePackage, CudaPackage):
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patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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# the default flag_handler for Spack causes problems for QMCPACK
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# https://spack.readthedocs.io/en/latest/packaging_guide.html#the-build-environment:
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flag_handler = CMakePackage.build_system_flags
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@when('@:3.7.0')
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@ -194,6 +199,15 @@ def patch(self):
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'${LIBXML2_HOME}/lib $ENV{LIBXML2_HOME}/lib',
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'CMake/FindLibxml2QMC.cmake')
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@property
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def build_targets(self):
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spec = self.spec
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targets = ['all']
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if '+ppconvert' in spec:
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targets.append('ppconvert')
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return targets
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def cmake_args(self):
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spec = self.spec
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args = []
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@ -323,21 +337,29 @@ def cmake_args(self):
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# Next two environment variables were introduced in QMCPACK 3.5.0
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# Prior to v3.5.0, these lines should be benign but CMake
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# may issue a warning.
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if 'intel-mkl' in spec:
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if '^mkl' in spec:
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args.append('-DENABLE_MKL=1')
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args.append('-DMKL_ROOT=%s' % env['MKLROOT'])
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else:
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args.append('-DENABLE_MKL=0')
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# ppconvert is not build by default because it may exhibit numerical
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# issues on some systems
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if '+ppconvert' in spec:
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args.append('-DBUILD_PPCONVERT=1')
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else:
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args.append('-DBUILD_PPCONVERT=0')
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return args
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# QMCPACK 3.6.0 release and later has a functional 'make install',
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# the Spack 'def install' is retained for backwards compatiblity.
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# Note that the two install methods differ in their directory
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# structure. Additionally, we follow the recommendation on the Spack
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# website for defining the compilers to be the MPI compiler wrappers.
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# QMCPACK needs custom install method for a couple of reasons:
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# Firstly, wee follow the recommendation on the Spack website
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# for defining the compilers variables to be the MPI compiler wrappers.
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# https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
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@when('@3.6.0:')
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#
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# Note that 3.6.0 release and later has a functioning 'make install',
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# but still does not install nexus, manual, etc. So, there is no compelling
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# reason to use QMCPACK's built-in version at this time.
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def install(self, spec, prefix):
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if '+mpi' in spec:
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env['CC'] = spec['mpi'].mpicc
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@ -345,57 +367,25 @@ def install(self, spec, prefix):
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env['F77'] = spec['mpi'].mpif77
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env['FC'] = spec['mpi'].mpifc
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with working_dir(self.build_directory):
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make('install')
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@when('@:3.5.0')
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def install(self, spec, prefix):
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if '+mpi' in spec:
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env['CC'] = spec['mpi'].mpicc
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env['CXX'] = spec['mpi'].mpicxx
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env['F77'] = spec['mpi'].mpif77
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env['FC'] = spec['mpi'].mpifc
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# QMCPACK 'make install' does nothing, which causes
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# Spack to throw an error.
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#
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# This install method creates the top level directory
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# and copies the bin subdirectory into the appropriate
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# location. We do not copy include or lib at this time due
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# to technical difficulties in qmcpack itself.
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# create top-level directory
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mkdirp(prefix)
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# We assume cwd is self.stage.source_path
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# install manual
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# We assume cwd is self.stage.source_path, then
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# install manual, labs, and nexus
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install_tree('manual', prefix.manual)
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# install nexus
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install_tree('labs', prefix.labs)
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install_tree('nexus', prefix.nexus)
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# install binaries
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with working_dir(self.build_directory):
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mkdirp(prefix)
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# install binaries
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install_tree('bin', prefix.bin)
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# QMCPACK 3.6.0 install directory structure changed, thus there
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# thus are two version of the setup_run_environment method
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@when('@:3.5.0')
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def setup_run_environment(self, env):
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"""Set-up runtime environment for QMCPACK.
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Set PYTHONPATH for basic analysis scripts and for Nexus."""
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env.prepend_path('PYTHONPATH', self.prefix.nexus)
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Set PATH and PYTHONPATH for basic analysis scripts for Nexus."""
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@when('@3.6.0:')
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def setup_run_environment(self, env):
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"""Set-up runtime environment for QMCPACK.
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Set PYTHONPATH for basic analysis scripts and for Nexus. Binaries
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are in the 'prefix' directory instead of 'prefix.bin' which is
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not set by the default module environment"""
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env.prepend_path('PATH', self.prefix)
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env.prepend_path('PYTHONPATH', self.prefix)
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env.prepend_path('PATH', self.prefix.nexus.bin)
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env.prepend_path('PYTHONPATH', self.prefix.nexus.lib)
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@run_after('build')
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@on_package_attributes(run_tests=True)
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@ -76,11 +76,12 @@ class QuantumEspresso(Package):
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patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
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# Conflicts
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# Omitted for now due to concretizer bug
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# MKL with 64-bit integers not supported.
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conflicts(
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'^mkl+ilp64',
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msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
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)
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# conflicts(
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# '^mkl+ilp64',
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# msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
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# )
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# We can't ask for scalapack or elpa if we don't want MPI
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conflicts(
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