c5e74fef32
* 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>
408 lines
17 KiB
Python
408 lines
17 KiB
Python
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import llnl.util.tty as tty
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class Qmcpack(CMakePackage, CudaPackage):
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"""QMCPACK, is a modern high-performance open-source Quantum Monte
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Carlo (QMC) simulation code."""
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# Package information
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homepage = "http://www.qmcpack.org/"
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git = "https://github.com/QMCPACK/qmcpack.git"
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tags = ['ecp', 'ecp-apps']
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# This download method is untrusted, and is not recommended by the
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# Spack manual. However, it is easier to maintain because github hashes
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# can occasionally change.
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# NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
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version('develop')
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version('3.9.1', tag='v3.9.1')
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version('3.9.0', tag='v3.9.0')
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version('3.8.0', tag='v3.8.0')
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version('3.7.0', tag='v3.7.0')
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version('3.6.0', tag='v3.6.0')
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version('3.5.0', tag='v3.5.0')
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version('3.4.0', tag='v3.4.0')
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version('3.3.0', tag='v3.3.0')
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version('3.2.0', tag='v3.2.0')
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version('3.1.1', tag='v3.1.1')
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version('3.1.0', tag='v3.1.0')
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# These defaults match those in the QMCPACK manual
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variant('build_type', default='Release',
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description='The build type to build',
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values=('Debug', 'Release', 'RelWithDebInfo'))
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variant('mpi', default=True, description='Build with MPI support')
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variant('phdf5', default=True, description='Build with parallel collective I/O')
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variant('complex', default=False,
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description='Build the complex (general twist/k-point) version')
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variant('mixed', default=False,
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description='Build the mixed precision (mixture of single and '
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'double precision) version')
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variant('soa', default=True,
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description='Build with Structure-of-Array instead of '
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'Array-of-Structure code. Only for CPU code')
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variant('timers', default=False,
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description='Build with support for timers')
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variant('da', default=False,
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description='Install with support for basic data analysis tools')
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variant('gui', default=False,
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description='Install with Matplotlib (long installation time)')
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variant('qe', default=False,
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description='Install with patched Quantum Espresso 6.4.1')
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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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# cuda variant implies mixed precision variant by default, but there is
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# no way to express this in variant syntax, need something like
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# variant('+mixed', default=True, when='+cuda', description="...")
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#
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# cuda+afqmc variant will not build the legacy CUDA code in real-space
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# QMCPACK. This is due to a conflict in the build system. This is not
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# worth fixing since the legacy CUDA code, will be superseded
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# by the OpenMP 4.5 code.
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# high-level variant conflicts
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conflicts(
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'+phdf5',
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when='~mpi',
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msg='Parallel collective I/O requires MPI-enabled QMCPACK. '
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'Please add "~phdf5" to the Spack install line for serial QMCPACK.')
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conflicts(
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'+soa',
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when='+cuda@:3.4.0',
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msg='QMCPACK CUDA+SOA variant does not exist prior to v. 3.5.0.')
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conflicts(
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'+qe',
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when='~mpi',
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msg='Serial QMCPACK with serial QE converter not supported. '
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'Configure in serial QE + serial HDF5 will not run correctly.')
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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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# 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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'compiler with support for C++14'
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conflicts('%gcc@:4', when='@3.6.0:', msg=compiler_warning)
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conflicts('%intel@:17', when='@3.6.0:', msg=compiler_warning)
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conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning)
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conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning)
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conflicts('+afqmc', when='@:3.6.0', msg='AFQMC not recommended before v3.7')
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conflicts('+afqmc', when='~mpi', msg='AFQMC requires building with +mpi')
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conflicts('+afqmc', when='%gcc@:6.0', msg='AFQMC code requires gcc@6.1 or greater')
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conflicts('+afqmc', when='%clang@:4.0', msg='AFQMC code requires clang 4.1 or greater')
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conflicts('+afqmc', when='%intel@:18', msg='AFQMC code requires intel19 or greater')
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# Prior to QMCPACK 3.5.0 Intel MKL was not properly detected with
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# non-Intel compilers without a Spack-based hack. This hack
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# had the potential for negative side effects and led to more
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# complex Python code that would have been difficult to maintain
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# long term. Note that this has not been an issue since QMCPACK 3.5.0.
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# For older versions of QMCPACK, we issue a conflict below if you
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# try to use Intel MKL with a non-Intel compiler.
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mkl_warning = 'QMCPACK releases prior to 3.5.0 require the ' \
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'Intel compiler when linking against Intel MKL'
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conflicts('%gcc', when='@:3.4.0 ^intel-mkl', msg=mkl_warning)
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conflicts('%pgi', when='@:3.4.0 ^intel-mkl', msg=mkl_warning)
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conflicts('%llvm', when='@:3.4.0 ^intel-mkl', msg=mkl_warning)
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# Dependencies match those in the QMCPACK manual.
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# FIXME: once concretizer can unite unconditional and conditional
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# dependencies, some of the '~mpi' variants below will not be necessary.
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# Essential libraries
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depends_on('cmake@3.4.3:', when='@:3.5.0', type='build')
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depends_on('cmake@3.6.0:', when='@3.6.0:', type='build')
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depends_on('boost')
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depends_on('boost@1.61.0:', when='@3.6.0:')
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depends_on('libxml2')
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depends_on('mpi', when='+mpi')
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depends_on('python@3:', when='@3.9:')
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# HDF5
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depends_on('hdf5~mpi', when='~phdf5')
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depends_on('hdf5+mpi', when='+phdf5')
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depends_on('hdf5+hl+fortran~mpi', when='+qe~phdf5')
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depends_on('hdf5+hl+fortran+mpi', when='+qe+phdf5')
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# Math libraries
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw-api@3')
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# qmcpack data analysis tools
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# basic command line tool based on Python and NumPy
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# It may be necesseary to disable the blas and lapack
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# when building the 'py-numpy' package, but it should not be a hard
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# dependency on the 'py-numpy~blas~lapack' variant
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depends_on('py-numpy', when='+da', type='run')
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# GUI is optional for data anlysis
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# py-matplotlib leads to a long complex DAG for dependencies
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depends_on('py-matplotlib', when='+gui', type='run')
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# B-spline basis calculation require a patched version of
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# Quantum Espresso 6.4.1 (see QMCPACK manual)
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
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patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
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depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=parallel',
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patches=patch(patch_url, sha256=patch_checksum),
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when='+qe+phdf5', type='run')
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depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=serial',
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patches=patch(patch_url, sha256=patch_checksum),
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when='+qe~phdf5', type='run')
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# Backport several patches from recent versions of QMCPACK
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# The test_numerics unit test is broken prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/621.patch'
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patch_checksum = 'e2ff7a6f0f006856085d4aab6d31f32f16353e41f760a33a7ef75f3ecce6a5d6'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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# FindMKL.cmake has an issues prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/623.patch'
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patch_checksum = '3eb9dec05fd1a544318ff84cd8b5926cfc6b46b375c7f3b012ccf0b50cf617b7'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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# git-rev files for not git builds issues prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/643.patch'
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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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def patch(self):
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# FindLibxml2QMC.cmake doesn't check the environment by default
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# for libxml2, so we fix that.
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filter_file(r'$ENV{LIBXML2_HOME}/lib',
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'${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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# This issue appears specifically with the the Intel compiler,
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# but may be an issue with other compilers as well. The final fix
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# probably needs to go into QMCPACK's CMake instead of in Spack.
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# QMCPACK binaries are linked with the C++ compiler, but *may* contain
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# Fortran libraries such as NETLIB-LAPACK and OpenBLAS on the link
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# line. For the case of the Intel C++ compiler, we need to manually
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# add a libray from the Intel Fortran compiler.
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if '%intel' in spec:
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args.append('-DQMC_EXTRA_LIBS=-lifcore')
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# Currently FFTW_HOME and LIBXML2_HOME are used by CMake.
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# Any CMake warnings about other variables are benign.
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# Starting with QMCPACK 3.8.0, CMake uses the builtin find(libxml2)
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# function
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if spec.satisfies('@:3.7.0'):
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xml2_prefix = spec['libxml2'].prefix
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args.append('-DLIBXML2_HOME={0}'.format(xml2_prefix))
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args.append(
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'-DLibxml2_INCLUDE_DIRS={0}'.format(xml2_prefix.include))
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args.append('-DLibxml2_LIBRARY_DIRS={0}'.format(xml2_prefix.lib))
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if '^fftw@3:' in spec:
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fftw_prefix = spec['fftw'].prefix
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args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
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args.append('-DFFTW_INCLUDE_DIRS={0}'.format(fftw_prefix.include))
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args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
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args.append('-DBOOST_ROOT={0}'.format(self.spec['boost'].prefix))
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args.append('-DHDF5_ROOT={0}'.format(self.spec['hdf5'].prefix))
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# Default is MPI, serial version is convenient for cases, e.g. laptops
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if '+mpi' in spec:
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args.append('-DQMC_MPI=1')
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else:
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args.append('-DQMC_MPI=0')
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# Default is parallel collective I/O enabled
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if '+phdf5' in spec:
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args.append('-DENABLE_PHDF5=1')
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else:
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args.append('-DENABLE_PHDF5=0')
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# Default is real-valued single particle orbitals
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if '+complex' in spec:
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args.append('-DQMC_COMPLEX=1')
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else:
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args.append('-DQMC_COMPLEX=0')
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if '+afqmc' in spec:
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args.append('-DBUILD_AFQMC=1')
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else:
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args.append('-DBUILD_AFQMC=0')
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# When '-DQMC_CUDA=1', CMake automatically sets:
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# '-DQMC_MIXED_PRECISION=1'
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#
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# There is a double-precision CUDA path, but it is not as well
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# tested.
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if '+cuda' in spec:
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# Cannot support both CUDA builds at the same time, see
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# earlier notes in this package.
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if '+afqmc' in spec:
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args.append('-DENABLE_CUDA=1')
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else:
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args.append('-DQMC_CUDA=1')
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cuda_arch_list = spec.variants['cuda_arch'].value
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cuda_arch = cuda_arch_list[0]
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if len(cuda_arch_list) > 1:
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raise InstallError(
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'QMCPACK only supports compilation for a single '
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'GPU architecture at a time'
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)
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if cuda_arch != 'none':
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args.append('-DCUDA_ARCH=sm_{0}'.format(cuda_arch))
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else:
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# This is the default value set in QMCPACK's CMake
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# Not possible to set default value for cuda_arch,
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# thus this won't be stored in the spec, which is
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# a problem.
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args.append('-DCUDA_ARCH=sm_35')
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else:
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args.append('-DQMC_CUDA=0')
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# Mixed-precision versues double-precision CPU and GPU code
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if '+mixed' in spec:
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args.append('-DQMC_MIXED_PRECISION=1')
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else:
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args.append('-DQMC_MIXED_PRECISION=0')
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# New Structure-of-Array (SOA) code, much faster than default
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# Array-of-Structure (AOS) code.
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# No support for local atomic orbital basis.
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if '+soa' in spec:
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args.append('-DENABLE_SOA=1')
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else:
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args.append('-DENABLE_SOA=0')
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# Manual Timers
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if '+timers' in spec:
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args.append('-DENABLE_TIMERS=1')
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else:
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args.append('-DENABLE_TIMERS=0')
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# Proper detection of optimized BLAS and LAPACK.
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# Based on the code from the deal II Spack package:
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# https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/dealii/package.py
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#
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# Basically, we override CMake's auto-detection mechanism
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# and use the Spack's interface instead.
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#
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# For version of QMCPACK prior to 3.5.0, the lines
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# below are used for detection of all math libraries.
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# For QMCPACK 3.5.0 and later, the lines below are only
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# needed when MKL is *not* used. Thus, it is redundant
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# but there are no negative side effects.
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lapack_blas = spec['lapack'].libs + spec['blas'].libs
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args.extend([
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'-DLAPACK_FOUND=true',
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'-DLAPACK_LIBRARIES=%s' % lapack_blas.joined(';')
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])
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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 '^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 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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#
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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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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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# create top-level directory
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mkdirp(prefix)
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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_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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install_tree('bin', prefix.bin)
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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 PATH and PYTHONPATH for basic analysis scripts for Nexus."""
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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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def check_install(self):
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"""Run ctest after building binary.
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It can take over 24 hours to run all the regression tests, here we
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only run the unit tests and deterministic tests. If the unit tests
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fail, the QMCPACK installation aborts. If the deterministic tests
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fails, QMCPACK will still install and emit a warning message."""
|
|
|
|
with working_dir(self.build_directory):
|
|
ctest('-R', 'unit')
|
|
try:
|
|
ctest('-R', 'deterministic', '-LE', 'unstable')
|
|
except ProcessError:
|
|
warn = 'Unit tests passed, but deterministic tests failed.\n'
|
|
warn += 'Please report this failure to:\n'
|
|
warn += 'https://github.com/QMCPACK/qmcpack/issues'
|
|
tty.msg(warn)
|