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CP2K: update libxc dep, SIRIUS: update spla dep for 7+ (#22249)

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Tiziano Müller 2021-03-19 21:52:07 +01:00 committed by GitHub
parent 629f94b4e1
commit 3305a39c55
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2 changed files with 61 additions and 58 deletions
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3
var/spack/repos/builtin/packages/cp2k/package.py
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@ -94,7 +94,8 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('libxc@2.2.2:3.99.0', when='+libxc@:5.5999', type='build') depends_on('libxc@2.2.2:3.99.0', when='+libxc@:5.5999', type='build')
depends_on('libxc@4.0.3:4.99.0', when='+libxc@6.0:6.9', type='build') depends_on('libxc@4.0.3:4.99.0', when='+libxc@6.0:6.9', type='build')
depends_on('libxc@4.0.3:4.99.0', when='+libxc@7.0:') depends_on('libxc@4.0.3:4.99.0', when='+libxc@7.0:8.1')
depends_on('libxc@5.1.2', when='+libxc@9.0:')
depends_on('mpi@2:', when='+mpi') depends_on('mpi@2:', when='+mpi')
depends_on('scalapack', when='+mpi') depends_on('scalapack', when='+mpi')

112
var/spack/repos/builtin/packages/sirius/package.py
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@ -19,7 +19,9 @@ class Sirius(CMakePackage, CudaPackage):
maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan'] maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan']
version('develop', branch='develop') version('develop', branch='develop')
version('master', branch='master')
version('7.0.2', sha256='ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389')
version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99') version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99')
version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c', version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c',
preferred=True) preferred=True)
@ -48,6 +50,10 @@ class Sirius(CMakePackage, CudaPackage):
variant('shared', default=True, description="Build shared libraries") variant('shared', default=True, description="Build shared libraries")
variant('openmp', default=True, description="Build with OpenMP support") variant('openmp', default=True, description="Build with OpenMP support")
variant('boost_filesystem', default=False,
description="Use Boost filesystem for self-consistent field method "
"mini-app. Only required when the compiler does not "
"support std::experimental::filesystem nor std::filesystem")
variant('fortran', default=False, description="Build Fortran bindings") variant('fortran', default=False, description="Build Fortran bindings")
variant('python', default=False, description="Build Python bindings") variant('python', default=False, description="Build Python bindings")
variant('memory_pool', default=True, description="Build with memory pool") variant('memory_pool', default=True, description="Build with memory pool")
@ -61,6 +67,8 @@ class Sirius(CMakePackage, CudaPackage):
variant('build_type', default='Release', variant('build_type', default='Release',
description='CMake build type', description='CMake build type',
values=('Debug', 'Release', 'RelWithDebInfo')) values=('Debug', 'Release', 'RelWithDebInfo'))
variant('apps', default=True, description="Build applications")
variant('tests', default=False, description="Build tests")
depends_on('python', type=('build', 'run')) depends_on('python', type=('build', 'run'))
depends_on('mpi') depends_on('mpi')
@ -80,17 +88,15 @@ class Sirius(CMakePackage, CudaPackage):
depends_on('py-voluptuous', when='+python', type=('build', 'run')) depends_on('py-voluptuous', when='+python', type=('build', 'run'))
depends_on('py-pybind11', when='+python', type=('build', 'run')) depends_on('py-pybind11', when='+python', type=('build', 'run'))
depends_on('magma', when='+magma') depends_on('magma', when='+magma')
depends_on('boost cxxstd=14 +filesystem', when='+boost_filesystem')
depends_on('spfft', when='@6.4.0:') depends_on('spfft', when='@6.4.0:')
depends_on('spfft', when='@develop')
depends_on('spfft+cuda', when='@6.4.0:+cuda') depends_on('spfft+cuda', when='@6.4.0:+cuda')
depends_on('spfft+cuda', when='@develop+cuda')
depends_on('spfft+rocm', when='@6.4.0:+rocm') depends_on('spfft+rocm', when='@6.4.0:+rocm')
depends_on('spfft+rocm', when='@develop+rocm')
depends_on('spla@1.1.0:', when='@develop') depends_on('spla@1.2.0:', when='@7.0.0:')
depends_on('spla@1.1.0:+cuda', when='@develop+cuda') depends_on('spla+cuda', when='@7.0.0:+cuda')
depends_on('spla@1.1.0:+rocm', when='@develop+rocm') depends_on('spla+rocm', when='@7.0.0:+rocm')
depends_on('elpa+openmp', when='+elpa+openmp') depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp') depends_on('elpa~openmp', when='+elpa~openmp')
@ -110,6 +116,8 @@ class Sirius(CMakePackage, CudaPackage):
extends('python', when='+python') extends('python', when='+python')
conflicts('+shared', when='@6.3.0:6.4.999') conflicts('+shared', when='@6.3.0:6.4.999')
conflicts('+boost_filesystem', when='~apps')
conflicts('^libxc@5.0.0') # known to produce incorrect results
# TODO: # TODO:
# add support for CRAY_LIBSCI, testing # add support for CRAY_LIBSCI, testing
@ -144,78 +152,72 @@ def libs(self):
def cmake_args(self): def cmake_args(self):
spec = self.spec spec = self.spec
def _def(variant, flag=None):
"""Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
+variant is set. If the CMake flag differs from the variant
name, pass the flag name explicitly.
"""
return "-D{0}:BOOL={1}".format(
flag if flag else "USE_{0}".format(
variant.strip('+~').upper()
),
"ON" if variant in spec else "OFF"
)
args = [ args = [
_def('+openmp'), self.define_from_variant('USE_OPENMP', 'openmp'),
_def('+elpa'), self.define_from_variant('USE_ELPA', 'elpa'),
_def('+magma'), self.define_from_variant('USE_MAGMA', 'magma'),
_def('+nlcglib'), self.define_from_variant('USE_NLCGLIB', 'nlcglib'),
_def('+vdwxc'), self.define_from_variant('USE_VDWXC', 'vdwxc'),
_def('+memory_pool'), self.define_from_variant('USE_MEMORY_POOL', 'memory_pool'),
_def('+scalapack'), self.define_from_variant('USE_SCALAPACK', 'scalapack'),
_def('+fortran', 'CREATE_FORTRAN_BINDINGS'), self.define_from_variant('CREATE_FORTRAN_BINDINGS', 'fortran'),
_def('+python', 'CREATE_PYTHON_MODULE'), self.define_from_variant('CREATE_PYTHON_MODULE', 'python'),
_def('+cuda'), self.define_from_variant('USE_CUDA', 'cuda'),
_def('+rocm') self.define_from_variant('USE_ROCM', 'rocm'),
self.define_from_variant('BUILD_TESTING', 'tests'),
self.define_from_variant('BUILD_APPS', 'apps'),
self.define_from_variant('BUILD_SHARED_LIBS', 'shared')
] ]
args += [_def('+shared', 'BUILD_SHARED_LIBS')]
lapack = spec['lapack'] lapack = spec['lapack']
blas = spec['blas'] blas = spec['blas']
args += [ args.extend([
'-DLAPACK_FOUND=true', self.define('LAPACK_FOUND', 'true'),
'-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')), self.define('LAPACK_LIBRARIES', lapack.libs.joined(';')),
'-DBLAS_FOUND=true', self.define('BLAS_FOUND', 'true'),
'-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')), self.define('BLAS_LIBRARIES', blas.libs.joined(';'))
] ])
if '+scalapack' in spec: if '+scalapack' in spec:
args += [ args.extend([
'-DSCALAPACK_FOUND=true', self.define('SCALAPACK_FOUND', 'true'),
'-DSCALAPACK_INCLUDE_DIRS={0}'.format( self.define('SCALAPACK_INCLUDE_DIRS',
spec['scalapack'].prefix.include), spec['scalapack'].prefix.include),
'-DSCALAPACK_LIBRARIES={0}'.format( self.define('SCALAPACK_LIBRARIES',
spec['scalapack'].libs.joined(';')), spec['scalapack'].libs.joined(';'))
] ])
if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']: if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
args += ['-DUSE_MKL=ON'] args.append(self.define('USE_MKL', 'ON'))
if '+elpa' in spec: if '+elpa' in spec:
elpa_incdir = os.path.join( elpa_incdir = os.path.join(
spec['elpa'].headers.directories[0], spec['elpa'].headers.directories[0],
'elpa' 'elpa'
) )
args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)] args.append(self.define('ELPA_INCLUDE_DIR', elpa_incdir))
if '+cuda' in spec:
cuda_arch = spec.variants['cuda_arch'].value cuda_arch = spec.variants['cuda_arch'].value
cuda_arch_selected = cuda_arch[0] != 'none' if cuda_arch[0] != 'none':
if '+cuda' in spec and cuda_arch_selected: # Specify a single arch directly
cuda_args = '-DCUDA_ARCH={0}'.format(cuda_arch[0]) if '@:6' in spec:
if spec.satisfies('@:6.999'): args.append(self.define(
cuda_args = '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format( 'CMAKE_CUDA_FLAGS',
cuda_arch[0]) '-arch=sm_{0}'.format(cuda_arch[0]))
args.append(cuda_args) )
# Make SIRIUS handle it
else:
args.append(self.define('CUDA_ARCH', ';'.join(cuda_arch)))
if '+rocm' in spec: if '+rocm' in spec:
archs = ",".join(self.spec.variants['amdgpu_target'].value) archs = ",".join(self.spec.variants['amdgpu_target'].value)
args.extend([ args.extend([
'-DHIP_ROOT_DIR={0}'.format(spec['hip'].prefix), self.define('HIP_ROOT_DIR', spec['hip'].prefix),
'-DHIP_HCC_FLAGS=--amdgpu-target={0}'.format(archs) self.define('HIP_HCC_FLAGS', '--amdgpu-target={0}'.format(archs)),
self.define('HIP_CXX_COMPILER', self.spec['hip'].hipcc)
]) ])
return args return args