diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 88 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 9 |
2 files changed, 44 insertions, 53 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index ba67282c0c..9484e8a169 100644 --- a/var/spack/repos/builtin/packages/qmcpack/package.py +++ b/var/spack/repos/builtin/packages/qmcpack/package.py @@ -59,6 +59,8 @@ class Qmcpack(CMakePackage, CudaPackage): variant('afqmc', default=False, description='Install with AFQMC support. NOTE that if used in ' 'combination with CUDA, only AFQMC will have CUDA.') + variant('ppconvert', default=False, + description='Install with pseudopotential converter.') # Notes about CUDA-centric peculiarities: # @@ -92,8 +94,9 @@ class Qmcpack(CMakePackage, CudaPackage): conflicts('^openblas+ilp64', msg='QMCPACK does not support OpenBLAS 64-bit integer variant') - conflicts('^intel-mkl+ilp64', - msg='QMCPACK does not support MKL 64-bit integer variant') + # Omitted for now due to concretizer bug + # conflicts('^intel-mkl+ilp64', + # msg='QMCPACK does not support MKL 64-bit integer variant') # QMCPACK 3.6.0 or later requires support for C++14 compiler_warning = 'QMCPACK 3.6.0 or later requires a ' \ @@ -184,6 +187,8 @@ class Qmcpack(CMakePackage, CudaPackage): patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde' patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0') + # the default flag_handler for Spack causes problems for QMCPACK + # https://spack.readthedocs.io/en/latest/packaging_guide.html#the-build-environment: flag_handler = CMakePackage.build_system_flags @when('@:3.7.0') @@ -194,6 +199,15 @@ class Qmcpack(CMakePackage, CudaPackage): '${LIBXML2_HOME}/lib $ENV{LIBXML2_HOME}/lib', 'CMake/FindLibxml2QMC.cmake') + @property + def build_targets(self): + spec = self.spec + targets = ['all'] + if '+ppconvert' in spec: + targets.append('ppconvert') + + return targets + def cmake_args(self): spec = self.spec args = [] @@ -323,32 +337,29 @@ class Qmcpack(CMakePackage, CudaPackage): # Next two environment variables were introduced in QMCPACK 3.5.0 # Prior to v3.5.0, these lines should be benign but CMake # may issue a warning. - if 'intel-mkl' in spec: + if '^mkl' in spec: args.append('-DENABLE_MKL=1') args.append('-DMKL_ROOT=%s' % env['MKLROOT']) else: args.append('-DENABLE_MKL=0') + # ppconvert is not build by default because it may exhibit numerical + # issues on some systems + if '+ppconvert' in spec: + args.append('-DBUILD_PPCONVERT=1') + else: + args.append('-DBUILD_PPCONVERT=0') + return args - # QMCPACK 3.6.0 release and later has a functional 'make install', - # the Spack 'def install' is retained for backwards compatiblity. - # Note that the two install methods differ in their directory - # structure. Additionally, we follow the recommendation on the Spack - # website for defining the compilers to be the MPI compiler wrappers. + # QMCPACK needs custom install method for a couple of reasons: + # Firstly, wee follow the recommendation on the Spack website + # for defining the compilers variables 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') + # + # Note that 3.6.0 release and later has a functioning 'make install', + # but still does not install nexus, manual, etc. So, there is no compelling + # reason to use QMCPACK's built-in version at this time. def install(self, spec, prefix): if '+mpi' in spec: env['CC'] = spec['mpi'].mpicc @@ -356,46 +367,25 @@ class Qmcpack(CMakePackage, CudaPackage): env['F77'] = spec['mpi'].mpif77 env['FC'] = spec['mpi'].mpifc - # 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. - + # create top-level directory mkdirp(prefix) - # We assume cwd is self.stage.source_path - - # install manual + # We assume cwd is self.stage.source_path, then + # install manual, labs, and nexus install_tree('manual', prefix.manual) - - # install nexus + install_tree('labs', prefix.labs) install_tree('nexus', prefix.nexus) + # install binaries with working_dir(self.build_directory): - mkdirp(prefix) - - # install binaries install_tree('bin', prefix.bin) - # QMCPACK 3.6.0 install directory structure changed, thus there - # thus are two version of the setup_run_environment method - @when('@:3.5.0') def setup_run_environment(self, env): """Set-up runtime environment for QMCPACK. - Set PYTHONPATH for basic analysis scripts and for Nexus.""" - env.prepend_path('PYTHONPATH', self.prefix.nexus) + Set PATH and PYTHONPATH for basic analysis scripts for Nexus.""" - @when('@3.6.0:') - def setup_run_environment(self, env): - """Set-up runtime environment for QMCPACK. - Set PYTHONPATH for basic analysis scripts and for Nexus. Binaries - are in the 'prefix' directory instead of 'prefix.bin' which is - not set by the default module environment""" - env.prepend_path('PATH', self.prefix) - env.prepend_path('PYTHONPATH', self.prefix) + env.prepend_path('PATH', self.prefix.nexus.bin) + env.prepend_path('PYTHONPATH', self.prefix.nexus.lib) @run_after('build') @on_package_attributes(run_tests=True) diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 403a8a3082..52fb46c784 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -76,11 +76,12 @@ class QuantumEspresso(Package): patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003') # Conflicts + # Omitted for now due to concretizer bug # MKL with 64-bit integers not supported. - conflicts( - '^mkl+ilp64', - msg='Quantum ESPRESSO does not support MKL 64-bit integer variant' - ) + # conflicts( + # '^mkl+ilp64', + # msg='Quantum ESPRESSO does not support MKL 64-bit integer variant' + # ) # We can't ask for scalapack or elpa if we don't want MPI conflicts( |