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SIRIUS: add new version, add magma support (#13680)

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- depends on spfft starting from 6.4.0
- add magma variant
- avoid setting cuda_arch to none
- add python dependencies
- use release as default build type
This commit is contained in:
Simon Pintarelli 2019-11-11 23:19:40 +01:00 committed by Adam J. Stewart
parent fdb85744e3
commit e5b38c525e
1 changed files with 29 additions and 6 deletions
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35
var/spack/repos/builtin/packages/sirius/package.py
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@ -14,9 +14,17 @@ class Sirius(CMakePackage, CudaPackage):
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('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
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")
@ -25,8 +33,12 @@ class Sirius(CMakePackage, CudaPackage):
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')
depends_on('python', type=('build', 'run'))
depends_on('mpi')
depends_on('gsl')
depends_on('lapack')
@ -35,19 +47,29 @@ class Sirius(CMakePackage, CudaPackage):
depends_on('spglib')
depends_on('hdf5+hl')
depends_on('pkgconfig', type='build')
depends_on('py-mpi4py', when='+python')
depends_on('py-pybind11', when='+python')
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 MAGMA, CRAY_LIBSCI, ROCm, testing
# 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')
@ -96,6 +118,7 @@ def _def(variant, flag=None):
args = [
_def('+openmp'),
_def('+elpa'),
_def('+magma'),
_def('+vdwxc'),
_def('+scalapack'),
_def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
@ -137,7 +160,7 @@ def _def(variant, flag=None):
if '+cuda' in spec:
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch:
if cuda_arch[0] != 'none':
args += [
'-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0])
]