From e5b38c525e61bfbd98546a09f0a0a0f7086850bb Mon Sep 17 00:00:00 2001 From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com> Date: Mon, 11 Nov 2019 23:19:40 +0100 Subject: [PATCH] SIRIUS: add new version, add magma support (#13680) - 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 --- .../repos/builtin/packages/sirius/package.py | 35 +++++++++++++++---- 1 file changed, 29 insertions(+), 6 deletions(-) diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py index 900077c9ac..4ba3170dfc 100644 --- a/var/spack/repos/builtin/packages/sirius/package.py +++ b/var/spack/repos/builtin/packages/sirius/package.py @@ -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]) ]