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# Copyright 2013-2019 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 = "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc"
url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.2.2.tar.gz"
version('4.2.3', '6176ac7edf234425d973903f82199350')
version('3.0.0', '8227fa3053f8fc215bd9d7b0d36de03c')
version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
def url_for_version(self, version):
if version < Version('3.0.0'):
return ("http://www.tddft.org/programs/octopus/"
"down.php?file=libxc/libxc-{0}.tar.gz"
.format(version))
return ("http://www.tddft.org/programs/octopus/"
"down.php?file=libxc/{0}/libxc-{0}.tar.gz"
.format(version))
@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_environment(self, spack_env, run_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'):
spack_env.set('AR', 'xiar')
spack_env.append_flags('CFLAGS', optflags)
spack_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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