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-rw-r--r--var/spack/repos/builtin/packages/espresso/package.py4
-rw-r--r--var/spack/repos/builtin/packages/intel-mkl/package.py23
-rw-r--r--var/spack/repos/builtin/packages/qmcpack/package.py234
3 files changed, 253 insertions, 8 deletions
diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py
index a39fd859c1..669311a148 100644
--- a/var/spack/repos/builtin/packages/espresso/package.py
+++ b/var/spack/repos/builtin/packages/espresso/package.py
@@ -104,7 +104,9 @@ class Espresso(Package):
options = ['-prefix={0}'.format(prefix_path)]
if '+mpi' in spec:
- options.append('--enable-parallel')
+ options.append('--enable-parallel=yes')
+ else:
+ options.append('--enable-parallel=no')
if '+openmp' in spec:
options.append('--enable-openmp')
diff --git a/var/spack/repos/builtin/packages/intel-mkl/package.py b/var/spack/repos/builtin/packages/intel-mkl/package.py
index 23d1e920ca..9a3b9b9550 100644
--- a/var/spack/repos/builtin/packages/intel-mkl/package.py
+++ b/var/spack/repos/builtin/packages/intel-mkl/package.py
@@ -180,11 +180,15 @@ class IntelMkl(IntelPackage):
def setup_dependent_environment(self, spack_env, run_env, dependent_spec):
# set up MKLROOT for everyone using MKL package
- mkl_root = self.prefix.mkl.lib if sys.platform == 'darwin' else \
- self.prefix.compilers_and_libraries.linux.mkl.lib.intel64
+ if sys.platform == 'darwin':
+ mkl_lib = self.prefix.mkl.lib
+ mkl_root = self.prefix.mkl
+ else:
+ mkl_lib = self.prefix.compilers_and_libraries.linux.mkl.lib.intel64
+ mkl_root = self.prefix.compilers_and_libraries.linux.mkl
- spack_env.set('MKLROOT', self.prefix)
- spack_env.append_path('SPACK_COMPILER_EXTRA_RPATHS', mkl_root)
+ spack_env.set('MKLROOT', mkl_root)
+ spack_env.append_path('SPACK_COMPILER_EXTRA_RPATHS', mkl_lib)
def setup_environment(self, spack_env, run_env):
"""Adds environment variables to the generated module file.
@@ -205,6 +209,11 @@ class IntelMkl(IntelPackage):
# this problem.
mklvars = os.path.join(self.prefix.mkl.bin, 'mklvars.sh')
- if os.path.isfile(mklvars):
- run_env.extend(EnvironmentModifications.from_sourcing_file(
- mklvars, 'intel64'))
+ if sys.platform == 'darwin':
+ if os.path.isfile(mklvars):
+ run_env.extend(EnvironmentModifications.from_sourcing_file(
+ mklvars))
+ else:
+ if os.path.isfile(mklvars):
+ run_env.extend(EnvironmentModifications.from_sourcing_file(
+ mklvars, 'intel64'))
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py
new file mode 100644
index 0000000000..8d96c4b99f
--- /dev/null
+++ b/var/spack/repos/builtin/packages/qmcpack/package.py
@@ -0,0 +1,234 @@
+##############################################################################
+# Copyright (c) 2013-2016, 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/llnl/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 *
+
+
+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
+ 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('3.0.0', git=url, tag='v3.0.0')
+ 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)')
+
+ # 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
+ 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 fpr 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('espresso@5.3.0~elpa',
+ patches=patch(patch_url, sha256=patch_checksum),
+ when='+mpi')
+
+ depends_on('espresso@5.3.0~elpa~scalapack~mpi',
+ patches=patch(patch_url, sha256=patch_checksum),
+ when='~mpi')
+
+ 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):
+ args = []
+
+ if '+mpi' in self.spec:
+ mpi = self.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 = self.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 = self.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 self.spec:
+ args.append('-DQMC_MPI=1')
+ elif '~mpi' in self.spec:
+ args.append('-DQMC_MPI=0')
+
+ # Default is real-valued single particle orbitals
+ if '+complex' in self.spec:
+ args.append('-DQMC_COMPLEX=1')
+ elif '~complex' in self.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 self.spec:
+ args.append('-DQMC_CUDA=1')
+ elif '~cuda' in self.spec:
+ args.append('-DQMC_CUDA=0')
+
+ # Mixed-precision versues double-precision CPU and GPU code
+ if '+mixed' in self.spec:
+ args.append('-DQMC_MIXED_PRECISION=1')
+ elif '~mixed' in self.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 self.spec:
+ args.append('-DENABLE_SOA=1')
+ elif '~soa' in self.spec:
+ args.append('-DENABLE_SOA=0')
+
+ # Manual Timers
+ if '+timers' in self.spec:
+ args.append('-DENABLE_TIMERS=1')
+ elif '~timers' in self.spec:
+ args.append('-DENABLE_TIMERS=0')
+
+ # # Proper MKL detection not working.
+ # # Include MKL flags
+ # if 'intel-mkl' in self.spec:
+ # args.append('-DBLA_VENDOR=Intel10_64lp_seq')
+ # args.append('-DQMC_INCLUDE={0}'.format(join_path(env['MKLROOT'],'include')))
+ return args
+
+ # def setup_environment(self, spack_env, run_env):
+ # # Add MKLROOT/lib to the CMAKE_PREFIX_PATH to enable CMake to find
+ # # MKL libraries. MKLROOT environment variable must be defined for
+ # # this to work properly.
+ # if 'intel-mkl' in self.spec:
+ # spack_env.append_path('CMAKE_PREFIX_PATH',format(join_path(env['MKLROOT'],'lib')))
+
+ 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."""
+ with working_dir(self.build_directory):
+ ctest('-L', 'unit')
+ ctest('-R', 'short')
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2025-03-18 08:13:43 +0000