CP2K: update libxc dep, SIRIUS: update spla dep for 7+ (#22249)
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Tiziano Müller
GitHub
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629f94b4e1
commit
3305a39c55
@ -94,7 +94,8 @@ class Cp2k(MakefilePackage, CudaPackage):
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depends_on('libxc@2.2.2:3.99.0', when='+libxc@:5.5999', type='build')
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depends_on('libxc@4.0.3:4.99.0', when='+libxc@6.0:6.9', type='build')
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depends_on('libxc@4.0.3:4.99.0', when='+libxc@7.0:')
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depends_on('libxc@4.0.3:4.99.0', when='+libxc@7.0:8.1')
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depends_on('libxc@5.1.2', when='+libxc@9.0:')
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depends_on('mpi@2:', when='+mpi')
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depends_on('scalapack', when='+mpi')
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@ -19,7 +19,9 @@ class Sirius(CMakePackage, CudaPackage):
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maintainers = ['simonpintarelli', 'haampie', 'dev-zero', 'AdhocMan']
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version('develop', branch='develop')
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version('master', branch='master')
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version('7.0.2', sha256='ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389')
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version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99')
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version('6.5.7', sha256='d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c',
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preferred=True)
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@ -48,6 +50,10 @@ class Sirius(CMakePackage, CudaPackage):
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variant('shared', default=True, description="Build shared libraries")
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variant('openmp', default=True, description="Build with OpenMP support")
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variant('boost_filesystem', default=False,
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description="Use Boost filesystem for self-consistent field method "
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"mini-app. Only required when the compiler does not "
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"support std::experimental::filesystem nor std::filesystem")
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variant('fortran', default=False, description="Build Fortran bindings")
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variant('python', default=False, description="Build Python bindings")
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variant('memory_pool', default=True, description="Build with memory pool")
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@ -61,6 +67,8 @@ class Sirius(CMakePackage, CudaPackage):
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variant('build_type', default='Release',
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description='CMake build type',
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values=('Debug', 'Release', 'RelWithDebInfo'))
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variant('apps', default=True, description="Build applications")
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variant('tests', default=False, description="Build tests")
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depends_on('python', type=('build', 'run'))
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depends_on('mpi')
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@ -80,17 +88,15 @@ class Sirius(CMakePackage, CudaPackage):
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depends_on('py-voluptuous', when='+python', type=('build', 'run'))
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depends_on('py-pybind11', when='+python', type=('build', 'run'))
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depends_on('magma', when='+magma')
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depends_on('boost cxxstd=14 +filesystem', when='+boost_filesystem')
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depends_on('spfft', when='@6.4.0:')
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depends_on('spfft', when='@develop')
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depends_on('spfft+cuda', when='@6.4.0:+cuda')
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depends_on('spfft+cuda', when='@develop+cuda')
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depends_on('spfft+rocm', when='@6.4.0:+rocm')
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depends_on('spfft+rocm', when='@develop+rocm')
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depends_on('spla@1.1.0:', when='@develop')
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depends_on('spla@1.1.0:+cuda', when='@develop+cuda')
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depends_on('spla@1.1.0:+rocm', when='@develop+rocm')
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depends_on('spla@1.2.0:', when='@7.0.0:')
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depends_on('spla+cuda', when='@7.0.0:+cuda')
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depends_on('spla+rocm', when='@7.0.0:+rocm')
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depends_on('elpa+openmp', when='+elpa+openmp')
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depends_on('elpa~openmp', when='+elpa~openmp')
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@ -110,6 +116,8 @@ class Sirius(CMakePackage, CudaPackage):
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extends('python', when='+python')
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conflicts('+shared', when='@6.3.0:6.4.999')
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conflicts('+boost_filesystem', when='~apps')
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conflicts('^libxc@5.0.0') # known to produce incorrect results
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# TODO:
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# add support for CRAY_LIBSCI, testing
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@ -144,78 +152,72 @@ def libs(self):
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def cmake_args(self):
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spec = self.spec
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def _def(variant, flag=None):
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"""Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
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+variant is set. If the CMake flag differs from the variant
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name, pass the flag name explicitly.
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"""
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return "-D{0}:BOOL={1}".format(
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flag if flag else "USE_{0}".format(
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variant.strip('+~').upper()
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),
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"ON" if variant in spec else "OFF"
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)
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args = [
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_def('+openmp'),
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_def('+elpa'),
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_def('+magma'),
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_def('+nlcglib'),
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_def('+vdwxc'),
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_def('+memory_pool'),
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_def('+scalapack'),
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_def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
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_def('+python', 'CREATE_PYTHON_MODULE'),
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_def('+cuda'),
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_def('+rocm')
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self.define_from_variant('USE_OPENMP', 'openmp'),
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self.define_from_variant('USE_ELPA', 'elpa'),
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self.define_from_variant('USE_MAGMA', 'magma'),
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self.define_from_variant('USE_NLCGLIB', 'nlcglib'),
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self.define_from_variant('USE_VDWXC', 'vdwxc'),
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self.define_from_variant('USE_MEMORY_POOL', 'memory_pool'),
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self.define_from_variant('USE_SCALAPACK', 'scalapack'),
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self.define_from_variant('CREATE_FORTRAN_BINDINGS', 'fortran'),
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self.define_from_variant('CREATE_PYTHON_MODULE', 'python'),
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self.define_from_variant('USE_CUDA', 'cuda'),
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self.define_from_variant('USE_ROCM', 'rocm'),
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self.define_from_variant('BUILD_TESTING', 'tests'),
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self.define_from_variant('BUILD_APPS', 'apps'),
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self.define_from_variant('BUILD_SHARED_LIBS', 'shared')
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]
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args += [_def('+shared', 'BUILD_SHARED_LIBS')]
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lapack = spec['lapack']
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blas = spec['blas']
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args += [
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'-DLAPACK_FOUND=true',
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'-DLAPACK_LIBRARIES={0}'.format(lapack.libs.joined(';')),
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'-DBLAS_FOUND=true',
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'-DBLAS_LIBRARIES={0}'.format(blas.libs.joined(';')),
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]
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args.extend([
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self.define('LAPACK_FOUND', 'true'),
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self.define('LAPACK_LIBRARIES', lapack.libs.joined(';')),
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self.define('BLAS_FOUND', 'true'),
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self.define('BLAS_LIBRARIES', blas.libs.joined(';'))
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])
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if '+scalapack' in spec:
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args += [
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'-DSCALAPACK_FOUND=true',
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'-DSCALAPACK_INCLUDE_DIRS={0}'.format(
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spec['scalapack'].prefix.include),
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'-DSCALAPACK_LIBRARIES={0}'.format(
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spec['scalapack'].libs.joined(';')),
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]
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args.extend([
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self.define('SCALAPACK_FOUND', 'true'),
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self.define('SCALAPACK_INCLUDE_DIRS',
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spec['scalapack'].prefix.include),
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self.define('SCALAPACK_LIBRARIES',
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spec['scalapack'].libs.joined(';'))
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])
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if spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
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args += ['-DUSE_MKL=ON']
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args.append(self.define('USE_MKL', 'ON'))
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if '+elpa' in spec:
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elpa_incdir = os.path.join(
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spec['elpa'].headers.directories[0],
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'elpa'
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)
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args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
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args.append(self.define('ELPA_INCLUDE_DIR', elpa_incdir))
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cuda_arch = spec.variants['cuda_arch'].value
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cuda_arch_selected = cuda_arch[0] != 'none'
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if '+cuda' in spec and cuda_arch_selected:
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cuda_args = '-DCUDA_ARCH={0}'.format(cuda_arch[0])
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if spec.satisfies('@:6.999'):
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cuda_args = '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(
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cuda_arch[0])
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args.append(cuda_args)
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if '+cuda' in spec:
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cuda_arch = spec.variants['cuda_arch'].value
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if cuda_arch[0] != 'none':
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# Specify a single arch directly
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if '@:6' in spec:
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args.append(self.define(
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'CMAKE_CUDA_FLAGS',
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'-arch=sm_{0}'.format(cuda_arch[0]))
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)
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# Make SIRIUS handle it
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else:
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args.append(self.define('CUDA_ARCH', ';'.join(cuda_arch)))
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if '+rocm' in spec:
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archs = ",".join(self.spec.variants['amdgpu_target'].value)
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args.extend([
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'-DHIP_ROOT_DIR={0}'.format(spec['hip'].prefix),
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'-DHIP_HCC_FLAGS=--amdgpu-target={0}'.format(archs)
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self.define('HIP_ROOT_DIR', spec['hip'].prefix),
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self.define('HIP_HCC_FLAGS', '--amdgpu-target={0}'.format(archs)),
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self.define('HIP_CXX_COMPILER', self.spec['hip'].hipcc)
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])
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return args
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