3d8d3e8882
This adds QMCPACK along with patches to Quantum Espresso for using Quantum Espresso in QMCPACK workflows.
235 lines
9.4 KiB
Python
235 lines
9.4 KiB
Python
##############################################################################
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# Copyright (c) 2013-2016, 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/llnl/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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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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url = "https://github.com/QMCPACK/qmcpack.git"
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# This download method is untrusted, and is not recommended
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# by the Spack manual. However, it is easier to maintain
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# because github hashes can occasionally change
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version('3.2.0', git=url, tag='v3.2.0')
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version('3.1.1', git=url, tag='v3.1.1')
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version('3.1.0', git=url, tag='v3.1.0')
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version('3.0.0', git=url, tag='v3.0.0')
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version('develop', git=url)
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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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# 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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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', type='run', when='+da')
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# GUI is optional fpr data anlysis
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# py-matplotlib leads to a long complex DAG for dependencies
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depends_on('py-matplotlib', type='run', when='+gui')
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# B-spline basis calculation require a patched version of
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# Quantum Espresso 5.3.0 (see QMCPACK manual)
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_espresso-5.3.0.diff'
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patch_checksum = '0d8d7ba805313ddd4c02ee32c96d2f12e7091e9e82e22671d3ad5a24247860c4'
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depends_on('espresso@5.3.0~elpa',
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patches=patch(patch_url, sha256=patch_checksum),
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when='+mpi')
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depends_on('espresso@5.3.0~elpa~scalapack~mpi',
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patches=patch(patch_url, sha256=patch_checksum),
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when='~mpi')
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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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args = []
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if '+mpi' in self.spec:
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mpi = self.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 = self.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 = self.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 self.spec:
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args.append('-DQMC_MPI=1')
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elif '~mpi' in self.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 self.spec:
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args.append('-DQMC_COMPLEX=1')
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elif '~complex' in self.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 self.spec:
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args.append('-DQMC_CUDA=1')
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elif '~cuda' in self.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 self.spec:
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args.append('-DQMC_MIXED_PRECISION=1')
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elif '~mixed' in self.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 self.spec:
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args.append('-DENABLE_SOA=1')
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elif '~soa' in self.spec:
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args.append('-DENABLE_SOA=0')
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# Manual Timers
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if '+timers' in self.spec:
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args.append('-DENABLE_TIMERS=1')
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elif '~timers' in self.spec:
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args.append('-DENABLE_TIMERS=0')
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# # Proper MKL detection not working.
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# # Include MKL flags
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# if 'intel-mkl' in self.spec:
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# args.append('-DBLA_VENDOR=Intel10_64lp_seq')
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# args.append('-DQMC_INCLUDE={0}'.format(join_path(env['MKLROOT'],'include')))
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return args
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# def setup_environment(self, spack_env, run_env):
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# # Add MKLROOT/lib to the CMAKE_PREFIX_PATH to enable CMake to find
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# # MKL libraries. MKLROOT environment variable must be defined for
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# # this to work properly.
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# if 'intel-mkl' in self.spec:
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# spack_env.append_path('CMAKE_PREFIX_PATH',format(join_path(env['MKLROOT'],'lib')))
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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."""
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with working_dir(self.build_directory):
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ctest('-L', 'unit')
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ctest('-R', 'short')
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