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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"
version('develop', branch='develop')
version('master', branch='master')
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')
variant('shared', default=False, 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('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('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') # SIRIUS does not care about MPI-support in FFTW
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:~cuda')
depends_on('spfft+cuda', when='@6.4.0:+cuda')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('libvdwxc+mpi', when='+vdwxc')
depends_on('scalapack', when='+scalapack')
depends_on('cuda', when='+cuda')
extends('python', when='+python')
conflicts('+shared', when='@6.3.0:') # option to build shared libraries has been removed
# TODO:
# add support for CRAY_LIBSCI, ROCm, 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=False, 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('+vdwxc'),
_def('+scalapack'),
_def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
_def('+python', 'CREATE_PYTHON_MODULE'),
_def('+cuda')
]
if '@:6.2.999' in self.spec:
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])
]
return args
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