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# Copyright 2013-2020 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']
version('develop', branch='develop')
version('master', branch='master')
version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99')
version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae',
preferred=True)
version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1')
version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d')
version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580')
version('6.5.2', sha256='c18adc45b069ebae03f94eeeeed031ee99b3d8171fa6ee73c7c6fb1e42397fe7')
version('6.5.1', sha256='599dd0fa25a4e83db2a359257a125e855d4259188cf5b0065b8e7e66378eacf3')
version('6.5.0', sha256='5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc')
version('6.4.4', sha256='1c5de9565781847658c3cc11edcb404e6e6d1c5a9dfc81e977de7a9a7a162c8a')
version('6.4.3', sha256='4d1effeadb84b3e1efd7d9ac88018ef567aa2e0aa72e1112f0abf2e493e2a189')
version('6.4.2', sha256='40b9b66deebb6538fc0f4cd802554d0d763ea6426b9b2f0e8db8dc617e494479')
version('6.4.1', sha256='86f25c71517952a63e92e0a9bcf66d27e4afb2b0d67cf84af480f116b8e7f53c')
version('6.4.0', sha256='bc61758b71dd2996e2ff515b8c3560b2c69c00931cb2811a163a31bcfea4436e')
version('6.3.4', sha256='8839e988b4bb6ef99b6180f7fba03a5537e31fce51bb3e4c2298b513d6a07e0a')
version('6.3.3', sha256='7ba30a4e5c9a545433251211454ec0d59b74ba8941346057bc7de11e7f6886f7')
version('6.3.2', sha256='1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5')
version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
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('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)
variant('build_type', default='Release',
description='CMake build type',
values=('Debug', 'Release', 'RelWithDebInfo'))
depends_on('python', type=('build', 'run'))
depends_on('mpi')
depends_on('gsl')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('libxc')
depends_on('spglib')
depends_on('hdf5+hl')
depends_on('pkgconfig', type='build')
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'))
depends_on('magma', when='+magma')
depends_on('spfft', when='@6.4.0:')
depends_on('spfft', when='@master')
depends_on('spfft', when='@develop')
depends_on('spfft+cuda', when='@6.4.0:+cuda')
depends_on('spfft+cuda', when='@master+cuda')
depends_on('spfft+cuda', when='@develop+cuda')
depends_on('spfft+rocm', when='@6.4.0:+rocm')
depends_on('spfft+rocm', when='@master+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('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('nlcglib', when='+nlcglib')
depends_on('libvdwxc+mpi', when='+vdwxc')
depends_on('scalapack', when='+scalapack')
# rocm
depends_on('hip', when='+rocm')
depends_on('hsakmt-roct', when='+rocm', type='link')
depends_on('hsa-rocr-dev', when='+rocm', type='link')
depends_on('rocblas', when='+rocm')
extends('python', when='+python')
conflicts('+shared', when='@6.3.0:6.4.999')
# 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')
@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
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')
]
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(';')),
]
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(';')),
]
if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
args += ['-DUSE_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)]
if '+cuda' in spec:
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch[0] != 'none':
args += [
'-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0])
]
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)
])
return args
|
