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##############################################################################
# Copyright (c) 2013-2018, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/spack/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
import llnl.util.tty as tty
class Qmcpack(CMakePackage):
"""QMCPACK, is a modern high-performance open-source Quantum Monte
Carlo (QMC) simulation code."""
# Package information
homepage = "http://www.qmcpack.org/"
url = "https://github.com/QMCPACK/qmcpack.git"
# This download method is untrusted, and is not recommended by the
# Spack manual. However, it is easier to maintain because github hashes
# can occasionally change.
# NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
version('3.4.0', git=url, tag='v3.4.0')
version('3.3.0', git=url, tag='v3.3.0')
version('3.2.0', git=url, tag='v3.2.0')
version('3.1.1', git=url, tag='v3.1.1')
version('3.1.0', git=url, tag='v3.1.0')
version('develop', git=url)
# These defaults match those in the QMCPACK manual
variant('debug', default=False, description='Build debug version')
variant('mpi', default=True, description='Build with MPI support')
variant('cuda', default=False,
description='Enable CUDA and GPU acceleration')
variant('complex', default=False,
description='Build the complex (general twist/k-point) version')
variant('mixed', default=False,
description='Build the mixed precision (mixture of single and '
'double precision) version for gpu and cpu')
variant('soa', default=False,
description='Build with Structure-of-Array instead of '
'Array-of-Structure code. Only for CPU code'
'and only in mixed precision')
variant('timers', default=False,
description='Build with support for timers')
variant('da', default=False,
description='Install with support for basic data analysis tools')
variant('gui', default=False,
description='Install with Matplotlib (long installation time)')
variant('qe', default=True,
description='Install with patched Quantum Espresso 5.3.0')
# cuda variant implies mixed precision variant by default, but there is
# no way to express this in variant syntax, need something like
# variant('+mixed', default=True, when='+cuda', description="...")
# conflicts
conflicts('+soa', when='+cuda')
conflicts('^openblas+ilp64')
conflicts('^intel-mkl+ilp64')
# Dependencies match those in the QMCPACK manual.
# FIXME: once concretizer can unite unconditional and conditional
# dependencies the some of the '~mpi' will not be necessary.
depends_on('cmake@3.4.3:', type='build')
depends_on('mpi', when='+mpi')
depends_on('libxml2')
depends_on('hdf5')
depends_on('hdf5+mpi', when='+mpi')
depends_on('hdf5~mpi', when='~mpi')
depends_on('boost')
depends_on('blas')
depends_on('lapack')
depends_on('fftw')
depends_on('fftw+mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('cuda', when='+cuda')
# qmcpack data analysis tools
# basic command line tool based on Python and NumPy
# blas and lapack patching fails often and so are disabled at this time
depends_on('py-numpy~blas~lapack', type='run', when='+da')
# GUI is optional for data anlysis
# py-matplotlib leads to a long complex DAG for dependencies
depends_on('py-matplotlib', type='run', when='+gui')
# B-spline basis calculation require a patched version of
# Quantum Espresso 5.3.0 (see QMCPACK manual)
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_espresso-5.3.0.diff'
patch_checksum = '0d8d7ba805313ddd4c02ee32c96d2f12e7091e9e82e22671d3ad5a24247860c4'
depends_on('quantum-espresso@5.3.0~elpa',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
when='+qe+mpi')
depends_on('quantum-espresso@5.3.0~elpa~scalapack~mpi',
patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
when='+qe~mpi')
# Backport several patches from recent versions of QMCPACK
# The test_numerics unit test is broken prior to QMCPACK 3.3.0
patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/621.patch'
patch_checksum = 'e2ff7a6f0f006856085d4aab6d31f32f16353e41f760a33a7ef75f3ecce6a5d6'
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
# FindMKL.cmake has an issues prior to QMCPACK 3.3.0
patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/623.patch'
patch_checksum = '3eb9dec05fd1a544318ff84cd8b5926cfc6b46b375c7f3b012ccf0b50cf617b7'
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
# git-rev files for not git builds issues prior to QMCPACK 3.3.0
patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/643.patch'
patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
def patch(self):
# FindLibxml2QMC.cmake doesn't check the environment by default
# for libxml2, so we fix that.
filter_file(r'$ENV{LIBXML2_HOME}/lib',
'${LIBXML2_HOME}/lib $ENV{LIBXML2_HOME}/lib',
'CMake/FindLibxml2QMC.cmake')
def cmake_args(self):
spec = self.spec
args = []
if '+mpi' in spec:
mpi = spec['mpi']
args.append('-DCMAKE_C_COMPILER={0}'.format(mpi.mpicc))
args.append('-DCMAKE_CXX_COMPILER={0}'.format(mpi.mpicxx))
args.append('-DMPI_BASE_DIR:PATH={0}'.format(mpi.prefix))
# Currently FFTW_HOME and LIBXML2_HOME are used by CMake.
# Any CMake warnings about other variables are benign.
xml2_prefix = spec['libxml2'].prefix
args.append('-DLIBXML2_HOME={0}'.format(xml2_prefix))
args.append('-DLibxml2_INCLUDE_DIRS={0}'.format(xml2_prefix.include))
args.append('-DLibxml2_LIBRARY_DIRS={0}'.format(xml2_prefix.lib))
fftw_prefix = spec['fftw'].prefix
args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
args.append('-DFFTW_INCLUDE_DIRS={0}'.format(fftw_prefix.include))
args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
args.append('-DBOOST_ROOT={0}'.format(self.spec['boost'].prefix))
args.append('-DHDF5_ROOT={0}'.format(self.spec['hdf5'].prefix))
# Default is MPI, serial version is convenient for cases, e.g. laptops
if '+mpi' in spec:
args.append('-DQMC_MPI=1')
elif '~mpi' in spec:
args.append('-DQMC_MPI=0')
# Default is real-valued single particle orbitals
if '+complex' in spec:
args.append('-DQMC_COMPLEX=1')
elif '~complex' in spec:
args.append('-DQMC_COMPLEX=0')
# When '-DQMC_CUDA=1', CMake automatically sets:
# '-DQMC_MIXED_PRECISION=1'
#
# There is a double-precision CUDA path, but it is not as well
# tested.
if '+cuda' in spec:
args.append('-DQMC_CUDA=1')
elif '~cuda' in spec:
args.append('-DQMC_CUDA=0')
# Mixed-precision versues double-precision CPU and GPU code
if '+mixed' in spec:
args.append('-DQMC_MIXED_PRECISION=1')
elif '~mixed' in spec:
args.append('-DQMC_MIXED_PRECISION=0')
# New Structure-of-Array (SOA) code, much faster than default
# Array-of-Structure (AOS) code.
# No support for local atomic orbital basis.
if '+soa' in spec:
args.append('-DENABLE_SOA=1')
elif '~soa' in spec:
args.append('-DENABLE_SOA=0')
# Manual Timers
if '+timers' in spec:
args.append('-DENABLE_TIMERS=1')
elif '~timers' in spec:
args.append('-DENABLE_TIMERS=0')
# Proper detection of optimized BLAS and LAPACK.
# Based on the code from the deal II Spack package:
# https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/dealii/package.py
#
# Basically, we override CMake's auto-detection mechanism
# and use the Spack's interface instead
lapack_blas = spec['lapack'].libs + spec['blas'].libs
args.extend([
'-DLAPACK_FOUND=true',
'-DLAPACK_LIBRARIES=%s' % lapack_blas.joined(';')
])
# Additionally, we need to pass the BLAS+LAPACK include directory for
# header files. Intel MKL requires special case due to differences in
# Darwin vs. Linux $MKLROOT naming schemes
if 'intel-mkl' in self.spec:
lapack_dir = format(join_path(env['MKLROOT'], 'include'))
else:
lapack_dir = ':'.join((
spec['lapack'].prefix.include,
spec['blas'].prefix.include
))
args.extend([
'-DCMAKE_CXX_FLAGS=-I%s' % lapack_dir,
'-DCMAKE_C_FLAGS=-I%s' % lapack_dir
])
return args
def install(self, spec, prefix):
"""Make the install targets"""
# 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.
mkdirp(prefix)
# We assume cwd is self.stage.source_path
# install manual
install_tree('manual', prefix.manual)
# install nexus
install_tree('nexus', prefix.nexus)
with working_dir(self.build_directory):
mkdirp(prefix)
# install binaries
install_tree('bin', prefix.bin)
@run_after('build')
@on_package_attributes(run_tests=True)
def check(self):
"""Run ctest after building binary.
It can take over 24 hours to run all the regression tests, here we
only run the unit tests and short tests. If the unit tests fail,
the QMCPACK installation aborts. On the other hand, the short tests
are too strict and often fail, but are still useful to run. In the
future, the short tests will be more reasonable in terms of quality
assurance (i.e. they will not be so strict), but will be sufficient to
validate QMCPACK in production."""
with working_dir(self.build_directory):
ctest('-L', 'unit')
try:
ctest('-R', 'short')
except ProcessError:
warn = 'Unit tests passed, but short tests have failed.\n'
warn += 'Please review failed tests before proceeding\n'
warn += 'with production calculations.\n'
tty.msg(warn)
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