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# Copyright 2013-2020 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)
from spack import *
class Libxc(AutotoolsPackage):
"""Libxc is a library of exchange-correlation functionals for
density-functional theory."""
homepage = "https://tddft.org/programs/libxc/"
url = "https://www.tddft.org/programs/libxc/down.php?file=2.2.2/libxc-2.2.2.tar.gz"
version('4.3.4', sha256='a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337')
version('4.3.2', sha256='bc159aea2537521998c7fb1199789e1be71e04c4b7758d58282622e347603a6f')
version('4.2.3', sha256='02e49e9ba7d21d18df17e9e57eae861e6ce05e65e966e1e832475aa09e344256')
version('3.0.0', sha256='5542b99042c09b2925f2e3700d769cda4fb411b476d446c833ea28c6bfa8792a')
version('2.2.2', sha256='6ca1d0bb5fdc341d59960707bc67f23ad54de8a6018e19e02eee2b16ea7cc642')
version('2.2.1', sha256='ade61c1fa4ed238edd56408fd8ee6c2e305a3d5753e160017e2a71817c98fd00')
@property
def libs(self):
"""Libxc can be queried for the following parameters:
- "static": returns the static library version of libxc
(by default the shared version is returned)
:return: list of matching libraries
"""
query_parameters = self.spec.last_query.extra_parameters
libraries = ['libxc']
# Libxc installs both shared and static libraries.
# If a client ask for static explicitly then return
# the static libraries
shared = ('static' not in query_parameters)
# Libxc has a fortran90 interface: give clients the
# possibility to query for it
if 'fortran' in query_parameters:
if self.version < Version('4.0.0'):
libraries = ['libxcf90'] + libraries
else: # starting from version 4 there is also a stable f03 iface
libraries = ['libxcf90', 'libxcf03'] + libraries
return find_libraries(
libraries, root=self.prefix, shared=shared, recursive=True
)
def setup_build_environment(self, env):
optflags = '-O2'
if self.compiler.name == 'intel':
# Optimizations for the Intel compiler, suggested by CP2K
#
# Note that not every lowly login node has advanced CPUs:
#
# $ icc -xAVX -axCORE-AVX2 -ipo hello.c
# $ ./a.out
# Please verify that both the operating system and the \
# processor support Intel(R) AVX instructions.
#
# NB: The same flags are applied in:
# - ../libint/package.py
#
# Related:
# - ../fftw/package.py variants: simd, fma
# - ../c-blosc/package.py variant: avx2
# - ../r-rcppblaze/package.py AVX* in "info" but not in code?
# - ../openblas/package.py variants: cpu_target!?!
# - ../cp2k/package.py
#
# Documentation at:
# https://software.intel.com/en-us/cpp-compiler-18.0-developer-guide-and-reference-ax-qax
#
optflags += ' -xSSE4.2 -axAVX,CORE-AVX2 -ipo'
if which('xiar'):
env.set('AR', 'xiar')
env.append_flags('CFLAGS', optflags)
env.append_flags('FCFLAGS', optflags)
def configure_args(self):
args = ['--enable-shared']
return args
def check(self):
# libxc provides a testsuite, but many tests fail
# http://www.tddft.org/pipermail/libxc/2013-February/000032.html
pass
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