0015dd0bf8
* Enable packages to use the NVIDIA HPC SDK * fix linter and review items * fix linter issue Co-authored-by: Scott McMillan <smcmillan@nvidia.com>
122 lines
4.8 KiB
Python
122 lines
4.8 KiB
Python
# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class Libxc(AutotoolsPackage, CudaPackage):
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"""Libxc is a library of exchange-correlation functionals for
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density-functional theory."""
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homepage = "https://tddft.org/programs/libxc/"
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url = "https://www.tddft.org/programs/libxc/down.php?file=2.2.2/libxc-2.2.2.tar.gz"
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version('5.0.0', sha256='1cdc57930f7b57da4eb9b2c55a50ba1c2c385936ddaf5582fee830994461a892')
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version('4.3.4', sha256='a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337')
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version('4.3.2', sha256='bc159aea2537521998c7fb1199789e1be71e04c4b7758d58282622e347603a6f')
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version('4.2.3', sha256='02e49e9ba7d21d18df17e9e57eae861e6ce05e65e966e1e832475aa09e344256')
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version('3.0.0', sha256='5542b99042c09b2925f2e3700d769cda4fb411b476d446c833ea28c6bfa8792a')
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version('2.2.2', sha256='6ca1d0bb5fdc341d59960707bc67f23ad54de8a6018e19e02eee2b16ea7cc642')
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version('2.2.1', sha256='ade61c1fa4ed238edd56408fd8ee6c2e305a3d5753e160017e2a71817c98fd00')
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variant('shared', default=True, description='Build shared libraries')
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conflicts('+shared +cuda', msg='Only ~shared supported with +cuda')
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conflicts('+cuda', when='@:4', msg='CUDA support only in libxc 5.0.0 and above')
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patch('0001-Bugfix-avoid-implicit-pointer-cast-to-make-libxc-com.patch', when='@5.0.0')
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patch('0002-Mark-xc_erfcx-a-GPU_FUNCTION.patch', when='@5.0.0')
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patch('nvhpc-configure.patch', when='%nvhpc')
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patch('nvhpc-libtool.patch', when='@develop %nvhpc')
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@property
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def libs(self):
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"""Libxc can be queried for the following parameters:
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- "static": returns the static library version of libxc
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(by default the shared version is returned)
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:return: list of matching libraries
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"""
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query_parameters = self.spec.last_query.extra_parameters
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libraries = ['libxc']
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# Libxc installs both shared and static libraries.
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# If a client ask for static explicitly then return
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# the static libraries
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shared = (self.spec.variants['shared'].value and
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'static' not in query_parameters)
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# Libxc has a fortran90 interface: give clients the
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# possibility to query for it
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if 'fortran' in query_parameters:
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if self.version < Version('4.0.0'):
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libraries = ['libxcf90'] + libraries
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else: # starting from version 4 there is also a stable f03 iface
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libraries = ['libxcf90', 'libxcf03'] + libraries
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return find_libraries(
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libraries, root=self.prefix, shared=shared, recursive=True
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)
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def setup_build_environment(self, env):
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optflags = '-O2'
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if self.compiler.name == 'intel':
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# Optimizations for the Intel compiler, suggested by CP2K
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#
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# Note that not every lowly login node has advanced CPUs:
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#
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# $ icc -xAVX -axCORE-AVX2 -ipo hello.c
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# $ ./a.out
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# Please verify that both the operating system and the \
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# processor support Intel(R) AVX instructions.
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#
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# NB: The same flags are applied in:
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# - ../libint/package.py
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#
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# Related:
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# - ../fftw/package.py variants: simd, fma
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# - ../c-blosc/package.py variant: avx2
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# - ../r-rcppblaze/package.py AVX* in "info" but not in code?
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# - ../openblas/package.py variants: cpu_target!?!
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# - ../cp2k/package.py
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#
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# Documentation at:
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# https://software.intel.com/en-us/cpp-compiler-18.0-developer-guide-and-reference-ax-qax
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#
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optflags += ' -xSSE4.2 -axAVX,CORE-AVX2 -ipo'
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if which('xiar'):
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env.set('AR', 'xiar')
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env.append_flags('CFLAGS', optflags)
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env.append_flags('FCFLAGS', optflags)
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if '+cuda' in self.spec:
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nvcc = self.spec['cuda'].prefix.bin.nvcc
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env.set('CCLD', '{0} -ccbin {1}'.format(nvcc, spack_cc))
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env.set('CC', '{0} -x cu -ccbin {1}'.format(nvcc, spack_cc))
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cuda_arch = self.spec.variants['cuda_arch'].value[0]
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if cuda_arch != 'none':
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env.append_flags('CFLAGS', '-arch=sm_{0}'.format(cuda_arch))
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def configure_args(self):
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spec = self.spec
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args = [
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'--enable-shared' if '+shared' in spec else '--disable-shared',
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'--enable-cuda' if '+cuda' in spec else '--disable-cuda'
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]
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return args
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def check(self):
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# libxc provides a testsuite, but many tests fail
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# http://www.tddft.org/pipermail/libxc/2013-February/000032.html
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pass
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