text: # Copyright 2013-2021 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', 'toxa81']
  
      version('develop', branch='develop')
      version('master', branch='master')
  
      version('7.2.5', sha256='794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22')
      version('7.2.4', sha256='aeed0e83b80c3a79a9469e7f3fe10d80ad331795e38dbc3c49cb0308e2bd084d')
      version('7.2.3', sha256='6c10f0e87e50fcc7cdb4d1b2d35e91dba6144de8f111e36c7d08912e5942a906')
      version('7.2.1', sha256='01bf6c9893ff471473e13351ca7fdc2ed6c1f4b1bb7afa151909ea7cd6fa0de7')
      version('7.2.0', sha256='537800459db8a7553d7aa251c19f3a31f911930194b068bc5bca2dfb2c9b71db')
      version('7.0.2', sha256='ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389')
      version('7.0.1', sha256='cca11433f86e7f4921f7956d6589f27bf0fd5539f3e8f96e66a3a6f274888595')
      version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99')
      version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c')
      version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae')
      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('boost_filesystem', default=False,
              description="Use Boost filesystem for self-consistent field method "
                          "mini-app. Only required when the compiler does not "
                          "support std::experimental::filesystem nor std::filesystem")
      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'))
      variant('apps', default=True, description="Build applications")
      variant('tests', default=False, description="Build tests")
      variant('single_precision', default=False, description="Use single precision arithmetics")
      variant('profiler', default=True, description="Use internal profiler to measure execution time")
  
      depends_on('python', type=('build', 'run'))
      depends_on('mpi')
      depends_on('gsl')
      depends_on('lapack')
      depends_on('fftw-api@3')
      depends_on('libxc@3.0.0:')
      depends_on('libxc@4.0.0:', when='@7.2.0:')
      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('boost cxxstd=14 +filesystem', when='+boost_filesystem')
  
      depends_on('spfft@0.9.6: +mpi', when='@6.4.0:')
      depends_on('spfft@0.9.13:', when='@7.0.1:')
      depends_on('spfft+single_precision', when='+single_precision ^spfft')
      depends_on('spfft+cuda', when='+cuda ^spfft')
      depends_on('spfft+rocm', when='+rocm ^spfft')
      depends_on('spfft+openmp', when='+openmp ^spfft')
  
      depends_on('spla@1.1.0:', when='@7.0.2:')
      depends_on('spla+cuda', when='+cuda ^spla')
      depends_on('spla+rocm', when='+rocm ^spla')
      depends_on('spla+openmp', when='+openmp ^spla')
  
      depends_on('nlcglib', when='+nlcglib')
  
      depends_on('libvdwxc@0.3.0:+mpi', when='+vdwxc')
  
      depends_on('scalapack', when='+scalapack')
  
      # rocm
      depends_on('hip', when='+rocm')
      depends_on('rocblas', when='+rocm')
  
      # FindHIP cmake script only works for < 4.1
      depends_on('hip@:4.0', when='@:7.2.0 +rocm')
  
      extends('python', when='+python')
  
      conflicts('+shared', when='@6.3.0:6.4.999')
      conflicts('+boost_filesystem', when='~apps')
      conflicts('^libxc@5.0.0')  # known to produce incorrect results
      conflicts('+single_precision', when='@:7.2.4')
  
      # Propagate openmp to blas
      depends_on('openblas threads=openmp', when='+openmp ^openblas')
      depends_on('amdblis threads=openmp', when='+openmp ^amdblis')
      depends_on('blis threads=openmp', when='+openmp ^blis')
      depends_on('intel-mkl threads=openmp', when='+openmp ^intel-mkl')
  
      depends_on('elpa+openmp', when='+elpa+openmp')
      depends_on('elpa~openmp', when='+elpa~openmp')
  
      # 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
  
          args = [
              self.define_from_variant('USE_OPENMP', 'openmp'),
              self.define_from_variant('USE_ELPA', 'elpa'),
              self.define_from_variant('USE_MAGMA', 'magma'),
              self.define_from_variant('USE_NLCGLIB', 'nlcglib'),
              self.define_from_variant('USE_VDWXC', 'vdwxc'),
              self.define_from_variant('USE_MEMORY_POOL', 'memory_pool'),
              self.define_from_variant('USE_SCALAPACK', 'scalapack'),
              self.define_from_variant('CREATE_FORTRAN_BINDINGS', 'fortran'),
              self.define_from_variant('CREATE_PYTHON_MODULE', 'python'),
              self.define_from_variant('USE_CUDA', 'cuda'),
              self.define_from_variant('USE_ROCM', 'rocm'),
              self.define_from_variant('BUILD_TESTING', 'tests'),
              self.define_from_variant('BUILD_APPS', 'apps'),
              self.define_from_variant('BUILD_SHARED_LIBS', 'shared'),
              self.define_from_variant('USE_FP32', 'single_precision'),
              self.define_from_variant('USE_PROFILER', 'profiler')
          ]
  
          lapack = spec['lapack']
          blas = spec['blas']
  
          args.extend([
              self.define('LAPACK_FOUND', 'true'),
              self.define('LAPACK_LIBRARIES', lapack.libs.joined(';')),
              self.define('BLAS_FOUND', 'true'),
              self.define('BLAS_LIBRARIES', blas.libs.joined(';'))
          ])
  
          if '+scalapack' in spec:
              args.extend([
                  self.define('SCALAPACK_FOUND', 'true'),
                  self.define('SCALAPACK_INCLUDE_DIRS',
                              spec['scalapack'].prefix.include),
                  self.define('SCALAPACK_LIBRARIES',
                              spec['scalapack'].libs.joined(';'))
              ])
  
          if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
              args.append(self.define('USE_MKL', 'ON'))
  
          if '+elpa' in spec:
              elpa_incdir = os.path.join(
                  spec['elpa'].headers.directories[0],
                  'elpa'
              )
              args.append(self.define('ELPA_INCLUDE_DIR', elpa_incdir))
  
          if '+cuda' in spec:
              cuda_arch = spec.variants['cuda_arch'].value
              if cuda_arch[0] != 'none':
                  # Specify a single arch directly
                  if '@:6' in spec:
                      args.append(self.define(
                          'CMAKE_CUDA_FLAGS',
                          '-arch=sm_{0}'.format(cuda_arch[0]))
                      )
  
                  # Make SIRIUS handle it
                  else:
                      args.append(self.define('CUDA_ARCH', ';'.join(cuda_arch)))
  
          if '+rocm' in spec:
              archs = ",".join(self.spec.variants['amdgpu_target'].value)
              args.extend([
                  self.define('HIP_ROOT_DIR', spec['hip'].prefix),
                  self.define('HIP_HCC_FLAGS', '--amdgpu-target={0}'.format(archs)),
                  self.define('HIP_CXX_COMPILER', self.spec['hip'].hipcc)
              ])
  
          return args
  