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QMCPACK: compiler flags and mpi wrapper updates (#11326)

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* Set mpi compiler wrappers using CC/etc. variables as recommended
  at https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
  rather than setting CMake variables like -DCMAKE_C_COMPILER
* Use convenience functionality provided by inherited CMakePackage to
  export all compiler flags as CMake options
This commit is contained in:
Nichols A. Romero 2019-05-02 21:13:19 -05:00 committed by Peter Scheibel
parent 54c19ce16c
commit 42b01c02b1
1 changed files with 21 additions and 18 deletions
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39
var/spack/repos/builtin/packages/qmcpack/package.py
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@ -169,6 +169,8 @@ class Qmcpack(CMakePackage, CudaPackage):
patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde' patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0') patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
flag_handler = CMakePackage.build_system_flags
def patch(self): def patch(self):
# FindLibxml2QMC.cmake doesn't check the environment by default # FindLibxml2QMC.cmake doesn't check the environment by default
# for libxml2, so we fix that. # for libxml2, so we fix that.
@ -180,16 +182,6 @@ def cmake_args(self):
spec = self.spec spec = self.spec
args = [] args = []
# This bit of code is needed in order to pass compiler.yaml flags
# into the QMCPACK's CMake. Probably the CMake base class in
# the code of Spack should be doing this instead. Otherwise, it
# it would need to be done on a per package basis which is
# problematic.
cflags = spec.compiler_flags['cflags']
cxxflags = spec.compiler_flags['cxxflags']
args.append('-DCMAKE_C_FLAGS=%s' % ' '.join(cflags))
args.append('-DCMAKE_CXX_FLAGS=%s' % ' '.join(cxxflags))
# This issue appears specifically with the the Intel compiler, # This issue appears specifically with the the Intel compiler,
# but may be an issue with other compilers as well. The final fix # but may be an issue with other compilers as well. The final fix
# probably needs to go into QMCPACK's CMake instead of in Spack. # probably needs to go into QMCPACK's CMake instead of in Spack.
@ -200,12 +192,6 @@ def cmake_args(self):
if '%intel' in spec: if '%intel' in spec:
args.append('-DQMC_EXTRA_LIBS=-lifcore') args.append('-DQMC_EXTRA_LIBS=-lifcore')
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. # Currently FFTW_HOME and LIBXML2_HOME are used by CMake.
# Any CMake warnings about other variables are benign. # Any CMake warnings about other variables are benign.
xml2_prefix = spec['libxml2'].prefix xml2_prefix = spec['libxml2'].prefix
@ -318,10 +304,27 @@ def cmake_args(self):
# QMCPACK 3.6.0 release and later has a functional 'make install', # QMCPACK 3.6.0 release and later has a functional 'make install',
# the Spack 'def install' is retained for backwards compatiblity. # the Spack 'def install' is retained for backwards compatiblity.
# Note that the two install methods differ in their directory # Note that the two install methods differ in their directory
# structure. # structure. Additionally, we follow the recommendation on the Spack
# website for defining the compilers to be the MPI compiler wrappers.
# https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
@when('@3.6.0:')
def install(self, spec, prefix):
if '+mpi' in spec:
env['CC'] = spec['mpi'].mpicc
env['CXX'] = spec['mpi'].mpicxx
env['F77'] = spec['mpi'].mpif77
env['FC'] = spec['mpi'].mpifc
with working_dir(self.build_directory):
make('install')
@when('@:3.5.0') @when('@:3.5.0')
def install(self, spec, prefix): def install(self, spec, prefix):
"""Make the install targets""" if '+mpi' in spec:
env['CC'] = spec['mpi'].mpicc
env['CXX'] = spec['mpi'].mpicxx
env['F77'] = spec['mpi'].mpif77
env['FC'] = spec['mpi'].mpifc
# QMCPACK 'make install' does nothing, which causes # QMCPACK 'make install' does nothing, which causes
# Spack to throw an error. # Spack to throw an error.