106 lines
4.1 KiB
Python
106 lines
4.1 KiB
Python
##############################################################################
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# Copyright (c) 2013-2018, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/spack/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class Libxc(AutotoolsPackage):
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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 = "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc"
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url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.2.2.tar.gz"
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version('3.0.0', '8227fa3053f8fc215bd9d7b0d36de03c')
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version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
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version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
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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 = ('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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libraries = ['libxcf90'] + 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_environment(self, spack_env, run_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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spack_env.set('AR', 'xiar')
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spack_env.append_flags('CFLAGS', optflags)
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spack_env.append_flags('FCFLAGS', optflags)
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def configure_args(self):
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args = ['--enable-shared']
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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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