diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/sirius/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/sirius/package.py | 137 |
1 files changed, 73 insertions, 64 deletions
diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py index 26163fbcfa..fa4ce5cc36 100644 --- a/var/spack/repos/builtin/packages/sirius/package.py +++ b/var/spack/repos/builtin/packages/sirius/package.py @@ -1,4 +1,4 @@ -# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other +# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other # Spack Project Developers. See the top-level COPYRIGHT file for details. # # SPDX-License-Identifier: (Apache-2.0 OR MIT) @@ -16,13 +16,19 @@ class Sirius(CMakePackage, CudaPackage): list_url = "https://github.com/electronic-structure/SIRIUS/releases" git = "https://github.com/electronic-structure/SIRIUS.git" - maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan'] + maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan', 'toxa81'] version('develop', branch='develop') - + version('master', branch='master') + + version('7.2.4', sha256='aeed0e83b80c3a79a9469e7f3fe10d80ad331795e38dbc3c49cb0308e2bd084d') + version('7.2.3', sha256='6c10f0e87e50fcc7cdb4d1b2d35e91dba6144de8f111e36c7d08912e5942a906') + version('7.2.1', sha256='01bf6c9893ff471473e13351ca7fdc2ed6c1f4b1bb7afa151909ea7cd6fa0de7') + version('7.2.0', sha256='537800459db8a7553d7aa251c19f3a31f911930194b068bc5bca2dfb2c9b71db') + version('7.0.2', sha256='ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389') + version('7.0.1', sha256='cca11433f86e7f4921f7956d6589f27bf0fd5539f3e8f96e66a3a6f274888595') version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99') - version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c', - preferred=True) + version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c') version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae') version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1') version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d') @@ -48,6 +54,10 @@ class Sirius(CMakePackage, CudaPackage): variant('shared', default=True, description="Build shared libraries") 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('python', default=False, description="Build Python bindings") variant('memory_pool', default=True, description="Build with memory pool") @@ -61,6 +71,8 @@ class Sirius(CMakePackage, CudaPackage): variant('build_type', default='Release', description='CMake build type', 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('mpi') @@ -80,17 +92,15 @@ class Sirius(CMakePackage, CudaPackage): depends_on('py-voluptuous', when='+python', type=('build', 'run')) depends_on('py-pybind11', when='+python', type=('build', 'run')) 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='@develop') + depends_on('spfft@1.0.3:', when='@6.4.0:') 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='@develop+rocm') - depends_on('spla@1.1.0:', when='@develop') - depends_on('spla@1.1.0:+cuda', when='@develop+cuda') - depends_on('spla@1.1.0:+rocm', when='@develop+rocm') + depends_on('spla@1.4.0:', when='@7.0.0:') + depends_on('spla+cuda', when='@7.0.0:+cuda') + depends_on('spla+rocm', when='@7.0.0:+rocm') depends_on('elpa+openmp', when='+elpa+openmp') depends_on('elpa~openmp', when='+elpa~openmp') @@ -107,9 +117,14 @@ class Sirius(CMakePackage, CudaPackage): depends_on('hsa-rocr-dev', when='+rocm', type='link') depends_on('rocblas', when='+rocm') + # FindHIP cmake script only works for < 4.1 + depends_on('hip@:4.0', when='@:7.2.0 +rocm') + extends('python', when='+python') 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: # add support for CRAY_LIBSCI, testing @@ -144,78 +159,72 @@ class Sirius(CMakePackage, CudaPackage): def cmake_args(self): 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 = [ - _def('+openmp'), - _def('+elpa'), - _def('+magma'), - _def('+nlcglib'), - _def('+vdwxc'), - _def('+memory_pool'), - _def('+scalapack'), - _def('+fortran', 'CREATE_FORTRAN_BINDINGS'), - _def('+python', 'CREATE_PYTHON_MODULE'), - _def('+cuda'), - _def('+rocm') + self.define_from_variant('USE_OPENMP', 'openmp'), + self.define_from_variant('USE_ELPA', 'elpa'), + self.define_from_variant('USE_MAGMA', 'magma'), + self.define_from_variant('USE_NLCGLIB', 'nlcglib'), + self.define_from_variant('USE_VDWXC', 'vdwxc'), + self.define_from_variant('USE_MEMORY_POOL', 'memory_pool'), + self.define_from_variant('USE_SCALAPACK', 'scalapack'), + self.define_from_variant('CREATE_FORTRAN_BINDINGS', 'fortran'), + self.define_from_variant('CREATE_PYTHON_MODULE', 'python'), + self.define_from_variant('USE_CUDA', 'cuda'), + 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'] blas = spec['blas'] - args += [ - '-DLAPACK_FOUND=true', - '-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')), - '-DBLAS_FOUND=true', - '-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')), - ] + args.extend([ + self.define('LAPACK_FOUND', 'true'), + self.define('LAPACK_LIBRARIES', lapack.libs.joined(';')), + self.define('BLAS_FOUND', 'true'), + self.define('BLAS_LIBRARIES', blas.libs.joined(';')) + ]) if '+scalapack' in spec: - args += [ - '-DSCALAPACK_FOUND=true', - '-DSCALAPACK_INCLUDE_DIRS={0}'.format( - spec['scalapack'].prefix.include), - '-DSCALAPACK_LIBRARIES={0}'.format( - spec['scalapack'].libs.joined(';')), - ] + args.extend([ + self.define('SCALAPACK_FOUND', 'true'), + self.define('SCALAPACK_INCLUDE_DIRS', + spec['scalapack'].prefix.include), + self.define('SCALAPACK_LIBRARIES', + spec['scalapack'].libs.joined(';')) + ]) 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: elpa_incdir = os.path.join( spec['elpa'].headers.directories[0], 'elpa' ) - args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)] - - cuda_arch = spec.variants['cuda_arch'].value - cuda_arch_selected = cuda_arch[0] != 'none' - if '+cuda' in spec and cuda_arch_selected: - cuda_args = '-DCUDA_ARCH={0}'.format(cuda_arch[0]) - if spec.satisfies('@:6.999'): - cuda_args = '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format( - cuda_arch[0]) - args.append(cuda_args) + args.append(self.define('ELPA_INCLUDE_DIR', elpa_incdir)) + + if '+cuda' in spec: + cuda_arch = spec.variants['cuda_arch'].value + if cuda_arch[0] != 'none': + # Specify a single arch directly + if '@:6' in spec: + args.append(self.define( + 'CMAKE_CUDA_FLAGS', + '-arch=sm_{0}'.format(cuda_arch[0])) + ) + + # Make SIRIUS handle it + else: + args.append(self.define('CUDA_ARCH', ';'.join(cuda_arch))) if '+rocm' in spec: archs = ",".join(self.spec.variants['amdgpu_target'].value) args.extend([ - '-DHIP_ROOT_DIR={0}'.format(spec['hip'].prefix), - '-DHIP_HCC_FLAGS=--amdgpu-target={0}'.format(archs) + self.define('HIP_ROOT_DIR', spec['hip'].prefix), + self.define('HIP_HCC_FLAGS', '--amdgpu-target={0}'.format(archs)), + self.define('HIP_CXX_COMPILER', self.spec['hip'].hipcc) ]) return args |