f4ee07527c
* QMCPACK now supports QE 6.3. Dropped QE 5.3 due to incompatibilities. * QMCPACK general clean-up of depends_on. * Add QMCPACK 3.5.0 * More robust support of MKL detection in QMCPACK.
298 lines
12 KiB
Python
298 lines
12 KiB
Python
##############################################################################
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# Copyright (c) 2013-2018, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/spack/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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import llnl.util.tty as tty
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class Qmcpack(CMakePackage):
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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('3.5.0', 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('debug', default=False, description='Build debug version')
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variant('mpi', default=True, description='Build with MPI support')
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variant('cuda', default=False,
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description='Enable CUDA and GPU acceleration')
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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 for gpu and cpu')
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variant('soa', default=False,
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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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'and only in mixed precision')
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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=True,
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description='Install with patched Quantum Espresso 6.3.0')
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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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# conflicts
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conflicts('+soa', when='+cuda')
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conflicts('^openblas+ilp64')
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conflicts('^intel-mkl+ilp64')
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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 the some of the '~mpi' will not be necessary.
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depends_on('cmake@3.4.3:', type='build')
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depends_on('mpi', when='+mpi')
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depends_on('libxml2')
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depends_on('hdf5')
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depends_on('hdf5+mpi', when='+mpi')
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depends_on('hdf5~mpi', when='~mpi')
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depends_on('boost')
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw')
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depends_on('fftw+mpi', when='+mpi')
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depends_on('fftw~mpi', when='~mpi')
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depends_on('cuda', when='+cuda')
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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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# blas and lapack patching fails often and so are disabled at this time
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depends_on('py-numpy~blas~lapack', 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 6.3 (see QMCPACK manual)
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# Building explicitly without ELPA due to issues in Quantum Espresso
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# Spack package
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff'
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patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13'
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depends_on('quantum-espresso@6.3~elpa+hdf5',
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patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
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when='+qe+mpi', type='run')
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depends_on('quantum-espresso@6.3~elpa~scalapack~mpi+hdf5',
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patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
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when='+qe~mpi', 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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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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def cmake_args(self):
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spec = self.spec
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args = []
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if '+mpi' in spec:
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mpi = spec['mpi']
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args.append('-DCMAKE_C_COMPILER={0}'.format(mpi.mpicc))
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args.append('-DCMAKE_CXX_COMPILER={0}'.format(mpi.mpicxx))
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args.append('-DMPI_BASE_DIR:PATH={0}'.format(mpi.prefix))
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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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xml2_prefix = spec['libxml2'].prefix
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args.append('-DLIBXML2_HOME={0}'.format(xml2_prefix))
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args.append('-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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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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elif '~mpi' in spec:
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args.append('-DQMC_MPI=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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elif '~complex' in spec:
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args.append('-DQMC_COMPLEX=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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args.append('-DQMC_CUDA=1')
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elif '~cuda' in spec:
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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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elif '~mixed' in spec:
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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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elif '~soa' in spec:
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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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elif '~timers' in spec:
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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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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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# Additionally, we need to pass the BLAS+LAPACK include directory for
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# header files. This is to insure vectorized math and FFT libraries
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# get properly detected. Intel MKL requires special case due to
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# differences in Darwin vs. Linux $MKLROOT naming schemes. This section
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# of code is intentionally redundant for backwards compatibility.
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if 'intel-mkl' in self.spec:
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lapack_dir = format(join_path(env['MKLROOT'], 'include'))
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# Next two lines were introduced in QMCPACK 3.5.0 and later.
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# Prior to v3.5.0, these lines should be benign.
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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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lapack_dir = ':'.join((
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spec['lapack'].prefix.include,
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spec['blas'].prefix.include
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))
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args.extend([
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'-DCMAKE_CXX_FLAGS=-I%s' % lapack_dir,
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'-DCMAKE_C_FLAGS=-I%s' % lapack_dir
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])
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return args
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def install(self, spec, prefix):
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"""Make the install targets"""
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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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mkdirp(prefix)
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# We assume cwd is self.stage.source_path
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# install manual
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install_tree('manual', prefix.manual)
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# install nexus
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install_tree('nexus', prefix.nexus)
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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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@run_after('build')
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@on_package_attributes(run_tests=True)
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def check(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 short tests. If the unit tests fail,
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the QMCPACK installation aborts. On the other hand, the short tests
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are too strict and often fail, but are still useful to run. In the
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future, the short tests will be more reasonable in terms of quality
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assurance (i.e. they will not be so strict), but will be sufficient to
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validate QMCPACK in production."""
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with working_dir(self.build_directory):
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ctest('-L', 'unit')
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try:
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ctest('-R', 'short')
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except ProcessError:
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warn = 'Unit tests passed, but short tests have failed.\n'
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warn += 'Please review failed tests before proceeding\n'
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warn += 'with production calculations.\n'
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tty.msg(warn)
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