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SIRIUS package: add v6.3.2 + Python/MKL support (#12472)

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* Add version 6.3.2 (which does not require patches like 6.1.5)
* Add +python variant to build Python bindings
* Option to build shared libraries does not exist for newer
  versions including 6.3.2
* Update 'libs' property (library names are different for newer
  versions)
* Add support to detect and build with MKL as blas provider
This commit is contained in:
Tiziano Müller 2019-08-24 00:51:51 +02:00 committed by Peter Scheibel
parent a38edff0c8
commit c0cb92b2f6
1 changed files with 38 additions and 19 deletions
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57
var/spack/repos/builtin/packages/sirius/package.py
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@ -16,10 +16,12 @@ class Sirius(CMakePackage, CudaPackage):
list_url = "https://github.com/electronic-structure/SIRIUS/releases"
version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
version('6.3.2', sha256='1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5')
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")
@ -33,34 +35,47 @@ 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('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")
depends_on('cuda', when='+cuda')
conflicts('+shared', when='@6.3.0:') # option to build shared libraries has been removed
# TODO:
# add support for MKL, MAGMA, CRAY_LIBSCI, Python bindings, testing
# add support for MAGMA, CRAY_LIBSCI, ROCm, testing
patch("strip-spglib-include-subfolder.patch")
patch("link-libraries-fortran.patch")
patch("cmake-fix-shared-library-installation.patch")
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 self.spec.satisfies('+fortran'):
libraries += ['libsirius_f']
if '@6.3.0:' in self.spec:
libraries += ['libsirius']
if self.spec.satisfies('+cuda'):
libraries += ['libsirius_cu']
return find_libraries(
libraries, root=self.prefix,
shared=False, recursive=True
)
return find_libraries(
libraries, root=self.prefix,
shared=self.spec.satisfies('+shared'), 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
@ -75,28 +90,29 @@ def _def(variant, flag=None):
flag if flag else "USE_{0}".format(
variant.strip('+~').upper()
),
"ON" if spec.satisfies(variant) else "OFF"
"ON" if variant in spec else "OFF"
)
args = [
'-DBUILD_SHARED_LIBS=ON',
_def('+openmp'),
_def('+elpa'),
_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_INCLUDE_DIRS={0}'.format(lapack.prefix.include),
'-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')),
'-DBLAS_FOUND=true',
'-DBLAS_INCLUDE_DIRS={0}'.format(blas.prefix.include),
'-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')),
]
@ -109,14 +125,17 @@ def _def(variant, flag=None):
spec['scalapack'].libs.joined(';')),
]
if spec.satisfies('+elpa'):
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 spec.satisfies('+cuda'):
if '+cuda' in spec:
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch:
args += [