173 lines
6.6 KiB
Python
173 lines
6.6 KiB
Python
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack import *
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class Sirius(CMakePackage, CudaPackage):
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"""Domain specific library for electronic structure calculations"""
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homepage = "https://github.com/electronic-structure/SIRIUS"
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url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
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list_url = "https://github.com/electronic-structure/SIRIUS/releases"
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git = "https://github.com/electronic-structure/SIRIUS.git"
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version('develop', branch='develop')
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version('master', branch='master')
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version('6.5.0', sha256='5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc')
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version('6.4.4', sha256='1c5de9565781847658c3cc11edcb404e6e6d1c5a9dfc81e977de7a9a7a162c8a')
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version('6.4.3', sha256='4d1effeadb84b3e1efd7d9ac88018ef567aa2e0aa72e1112f0abf2e493e2a189')
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version('6.4.2', sha256='40b9b66deebb6538fc0f4cd802554d0d763ea6426b9b2f0e8db8dc617e494479')
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version('6.4.1', sha256='86f25c71517952a63e92e0a9bcf66d27e4afb2b0d67cf84af480f116b8e7f53c')
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version('6.4.0', sha256='bc61758b71dd2996e2ff515b8c3560b2c69c00931cb2811a163a31bcfea4436e')
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version('6.3.4', sha256='8839e988b4bb6ef99b6180f7fba03a5537e31fce51bb3e4c2298b513d6a07e0a')
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version('6.3.3', sha256='7ba30a4e5c9a545433251211454ec0d59b74ba8941346057bc7de11e7f6886f7')
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version('6.3.2', sha256='1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5')
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version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
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variant('shared', default=False, description="Build shared libraries")
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variant('openmp', default=True, description="Build with OpenMP support")
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variant('fortran', default=False, description="Build Fortran bindings")
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variant('python', default=False, description="Build Python bindings")
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variant('elpa', default=False, description="Use ELPA")
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variant('vdwxc', default=False, description="Enable libvdwxc support")
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variant('scalapack', default=False, description="Enable scalapack support")
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variant('magma', default=False, description="Enable MAGMA support")
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variant('build_type', default='Release',
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description='CMake build type',
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values=('Debug', 'Release', 'RelWithDebInfo'))
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depends_on('python', type=('build', 'run'))
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depends_on('mpi')
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depends_on('gsl')
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depends_on('lapack')
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depends_on('fftw') # SIRIUS does not care about MPI-support in FFTW
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depends_on('libxc')
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depends_on('spglib')
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depends_on('hdf5+hl')
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depends_on('pkgconfig', type='build')
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depends_on('py-numpy', when='+python', type=('build', 'run'))
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depends_on('py-scipy', when='+python', type=('build', 'run'))
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depends_on('py-h5py', when='+python', type=('build', 'run'))
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depends_on('py-mpi4py', when='+python', type=('build', 'run'))
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depends_on('py-pyyaml', when='+python', type=('build', 'run'))
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depends_on('py-mpi4py', when='+python', type=('build', 'run'))
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depends_on('py-voluptuous', when='+python', type=('build', 'run'))
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depends_on('py-pybind11', when='+python', type=('build', 'run'))
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depends_on('magma', when='+magma')
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depends_on('spfft', when='@6.4.0:')
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depends_on('spfft+cuda', when='@6.4.0:+cuda')
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depends_on('elpa+openmp', when='+elpa+openmp')
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depends_on('elpa~openmp', when='+elpa~openmp')
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depends_on('libvdwxc+mpi', when='+vdwxc')
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depends_on('scalapack', when='+scalapack')
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depends_on('cuda', when='+cuda')
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extends('python', when='+python')
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conflicts('+shared', when='@6.3.0:') # option to build shared libraries has been removed
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# TODO:
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# add support for CRAY_LIBSCI, ROCm, testing
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patch("strip-spglib-include-subfolder.patch", when='@6.1.5')
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patch("link-libraries-fortran.patch", when='@6.1.5')
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patch("cmake-fix-shared-library-installation.patch", when='@6.1.5')
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@property
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def libs(self):
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libraries = []
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if '@6.3.0:' in self.spec:
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libraries += ['libsirius']
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return find_libraries(
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libraries, root=self.prefix,
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shared=False, recursive=True
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)
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else:
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if '+fortran' in self.spec:
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libraries += ['libsirius_f']
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if '+cuda' in self.spec:
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libraries += ['libsirius_cu']
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return find_libraries(
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libraries, root=self.prefix,
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shared='+shared' in self.spec, recursive=True
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)
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def cmake_args(self):
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spec = self.spec
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def _def(variant, flag=None):
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"""Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
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+variant is set. If the CMake flag differs from the variant
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name, pass the flag name explicitly.
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"""
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return "-D{0}:BOOL={1}".format(
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flag if flag else "USE_{0}".format(
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variant.strip('+~').upper()
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),
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"ON" if variant in spec else "OFF"
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)
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args = [
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_def('+openmp'),
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_def('+elpa'),
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_def('+magma'),
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_def('+vdwxc'),
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_def('+scalapack'),
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_def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
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_def('+python', 'CREATE_PYTHON_MODULE'),
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_def('+cuda')
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]
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if '@:6.2.999' in self.spec:
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args += [_def('+shared', 'BUILD_SHARED_LIBS')]
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lapack = spec['lapack']
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blas = spec['blas']
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args += [
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'-DLAPACK_FOUND=true',
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'-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')),
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'-DBLAS_FOUND=true',
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'-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')),
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]
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if '+scalapack' in spec:
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args += [
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'-DSCALAPACK_FOUND=true',
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'-DSCALAPACK_INCLUDE_DIRS={0}'.format(
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spec['scalapack'].prefix.include),
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'-DSCALAPACK_LIBRARIES={0}'.format(
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spec['scalapack'].libs.joined(';')),
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]
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if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
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args += ['-DUSE_MKL=ON']
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if '+elpa' in spec:
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elpa_incdir = os.path.join(
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spec['elpa'].headers.directories[0],
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'elpa'
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)
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args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
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if '+cuda' in spec:
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cuda_arch = spec.variants['cuda_arch'].value
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if cuda_arch[0] != 'none':
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args += [
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'-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0])
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]
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return args
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