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# Copyright 2013-2022 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)
import os
from spack import *
class Sirius(CMakePackage, CudaPackage):
"""Domain specific library for electronic structure calculations"""
homepage = "https://github.com/electronic-structure/SIRIUS"
url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
list_url = "https://github.com/electronic-structure/SIRIUS/releases"
git = "https://github.com/electronic-structure/SIRIUS.git"
maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan', 'toxa81']
version('develop', branch='develop')
version('master', branch='master')
version('7.3.0', sha256='69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2')
version('7.2.7', sha256='929bf7f131a4847624858b9c4295532c24b0c06f6dcef5453c0dfc33fb78eb03')
version('7.2.6', sha256='e751fd46cdc7c481ab23b0839d3f27fb00b75dc61dc22a650c92fe8e35336e3a')
version('7.2.5', sha256='794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22')
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', deprecated=True)
version('7.0.1', sha256='cca11433f86e7f4921f7956d6589f27bf0fd5539f3e8f96e66a3a6f274888595', deprecated=True)
version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99', deprecated=True)
version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c', deprecated=True)
version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae', deprecated=True)
version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1', deprecated=True)
version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d', deprecated=True)
version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580', deprecated=True)
version('6.5.2', sha256='c18adc45b069ebae03f94eeeeed031ee99b3d8171fa6ee73c7c6fb1e42397fe7', deprecated=True)
version('6.5.1', sha256='599dd0fa25a4e83db2a359257a125e855d4259188cf5b0065b8e7e66378eacf3', deprecated=True)
version('6.5.0', sha256='5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc', deprecated=True)
version('6.4.4', sha256='1c5de9565781847658c3cc11edcb404e6e6d1c5a9dfc81e977de7a9a7a162c8a', deprecated=True)
version('6.4.3', sha256='4d1effeadb84b3e1efd7d9ac88018ef567aa2e0aa72e1112f0abf2e493e2a189', deprecated=True)
version('6.4.2', sha256='40b9b66deebb6538fc0f4cd802554d0d763ea6426b9b2f0e8db8dc617e494479', deprecated=True)
version('6.4.1', sha256='86f25c71517952a63e92e0a9bcf66d27e4afb2b0d67cf84af480f116b8e7f53c', deprecated=True)
version('6.4.0', sha256='bc61758b71dd2996e2ff515b8c3560b2c69c00931cb2811a163a31bcfea4436e', deprecated=True)
version('6.3.4', sha256='8839e988b4bb6ef99b6180f7fba03a5537e31fce51bb3e4c2298b513d6a07e0a', deprecated=True)
version('6.3.3', sha256='7ba30a4e5c9a545433251211454ec0d59b74ba8941346057bc7de11e7f6886f7', deprecated=True)
version('6.3.2', sha256='1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5', deprecated=True)
version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb', deprecated=True)
amdgpu_targets = (
'gfx701', 'gfx801', 'gfx802', 'gfx803',
'gfx900', 'gfx906', 'gfx908', 'gfx1010',
'gfx1011', 'gfx1012'
)
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")
variant('elpa', default=False, description="Use ELPA")
variant('vdwxc', default=False, description="Enable libvdwxc support")
variant('scalapack', default=False, description="Enable scalapack support")
variant('magma', default=False, description="Enable MAGMA support")
variant('nlcglib', default=False, description="enable robust wave function optimization")
variant('rocm', default=False, description='Use ROCm GPU support')
variant('amdgpu_target', default='gfx803,gfx900,gfx906', multi=True, values=amdgpu_targets, when='+rocm')
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")
variant('single_precision', default=False, description="Use single precision arithmetics")
variant('profiler', default=True, description="Use internal profiler to measure execution time")
depends_on('mpi')
depends_on('gsl')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('libxc@3.0.0:')
depends_on('libxc@4.0.0:', when='@7.2.0:')
depends_on('spglib')
depends_on('hdf5+hl')
depends_on('pkgconfig', type='build')
# Python module
depends_on('python', when='+python', type=('build', 'run'))
depends_on('python', when='@:6', type=('build', 'run'))
depends_on('py-numpy', when='+python', type=('build', 'run'))
depends_on('py-scipy', when='+python', type=('build', 'run'))
depends_on('py-h5py', when='+python', type=('build', 'run'))
depends_on('py-mpi4py', when='+python', type=('build', 'run'))
depends_on('py-pyyaml', when='+python', type=('build', 'run'))
depends_on('py-mpi4py', when='+python', type=('build', 'run'))
depends_on('py-voluptuous', when='+python', type=('build', 'run'))
depends_on('py-pybind11', when='+python', type=('build', 'run'))
extends('python', when='+python')
depends_on('magma', when='+magma')
depends_on('boost cxxstd=14 +filesystem', when='+boost_filesystem')
depends_on('spfft@0.9.6: +mpi', when='@6.4.0:')
depends_on('spfft@0.9.13:', when='@7.0.1:')
depends_on('spfft+single_precision', when='+single_precision ^spfft')
depends_on('spfft+cuda', when='+cuda ^spfft')
depends_on('spfft+rocm', when='+rocm ^spfft')
depends_on('spfft+openmp', when='+openmp ^spfft')
depends_on('spla@1.1.0:', when='@7.0.2:')
depends_on('spla+cuda', when='+cuda ^spla')
depends_on('spla+rocm', when='+rocm ^spla')
depends_on('spla+openmp', when='+openmp ^spla')
depends_on('nlcglib', when='+nlcglib')
depends_on('libvdwxc@0.3.0:+mpi', when='+vdwxc')
depends_on('scalapack', when='+scalapack')
# rocm
depends_on('hip', when='+rocm')
depends_on('rocblas', when='+rocm')
# FindHIP cmake script only works for < 4.1
depends_on('hip@:4.0', when='@:7.2.0 +rocm')
conflicts('+shared', when='@6.3.0:6.4')
conflicts('+boost_filesystem', when='~apps')
conflicts('^libxc@5.0.0') # known to produce incorrect results
conflicts('+single_precision', when='@:7.2.4')
# Propagate openmp to blas
depends_on('openblas threads=openmp', when='+openmp ^openblas')
depends_on('amdblis threads=openmp', when='+openmp ^amdblis')
depends_on('blis threads=openmp', when='+openmp ^blis')
depends_on('intel-mkl threads=openmp', when='+openmp ^intel-mkl')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('eigen@3.4.0:', when='@7.4: +tests')
depends_on('costa+shared', when='@7.4:')
# TODO:
# add support for CRAY_LIBSCI, testing
patch("strip-spglib-include-subfolder.patch", when='@6.1.5')
patch("link-libraries-fortran.patch", when='@6.1.5')
patch("cmake-fix-shared-library-installation.patch", when='@6.1.5')
patch("mpi_datatypes.patch", when="@:7.2.6")
@property
def libs(self):
libraries = []
if '@6.3.0:' in self.spec:
libraries += ['libsirius']
return find_libraries(
libraries, root=self.prefix,
shared='+shared' in self.spec, recursive=True
)
else:
if '+fortran' in self.spec:
libraries += ['libsirius_f']
if '+cuda' in self.spec:
libraries += ['libsirius_cu']
return find_libraries(
libraries, root=self.prefix,
shared='+shared' in self.spec, recursive=True
)
def cmake_args(self):
spec = self.spec
args = [
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'),
self.define_from_variant('USE_FP32', 'single_precision'),
self.define_from_variant('USE_PROFILER', 'profiler')
]
lapack = spec['lapack']
blas = spec['blas']
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.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.append(self.define('USE_MKL', 'ON'))
if '+elpa' in spec:
elpa_incdir = os.path.join(
spec['elpa'].headers.directories[0],
'elpa'
)
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([
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
|
