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# Copyright 2013-2022 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.package import *
class Libxc(AutotoolsPackage, CudaPackage):
"""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('5.1.7', sha256='1a818fdfe5c5f74270bc8ef0c59064e8feebcd66b8f642c08aecc1e7d125be34')
version('5.1.5', sha256='02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9')
version('5.1.3', sha256='0350defdd6c1b165e4cf19995f590eee6e0b9db95a6b221d28cecec40f4e85cd')
version('5.1.2', sha256='180d52b5552921d1fac8a10869dd30708c0fb41dc202a3bbee0e36f43872718a')
version('5.1.0', sha256='f67b6e518372871d9eed6e5dba77c3ab5ea030c229ba7a7d44bcf51f3258373f')
version('5.0.0', sha256='1cdc57930f7b57da4eb9b2c55a50ba1c2c385936ddaf5582fee830994461a892')
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')
variant('shared', default=True, description='Build shared libraries')
conflicts('+shared +cuda', msg='Only ~shared supported with +cuda')
conflicts('+cuda', when='@:4', msg='CUDA support only in libxc 5.0.0 and above')
depends_on('perl', type='build')
patch('0001-Bugfix-avoid-implicit-pointer-cast-to-make-libxc-com.patch', when='@5.0.0')
patch('0002-Mark-xc_erfcx-a-GPU_FUNCTION.patch', when='@5.0.0')
patch('nvhpc-configure.patch', when='%nvhpc')
patch('nvhpc-libtool.patch', when='@develop %nvhpc')
@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 = (self.spec.variants['shared'].value and
'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):
# microarchitecture-specific optimization flags should be controlled
# by Spack, otherwise we may end up with contradictory or invalid flags
# see https://github.com/spack/spack/issues/17794
# libxc on the other hand only sets the generic -O2 when it detects GCC
optflags = '-O2'
env.append_flags('CFLAGS', optflags)
env.append_flags('FCFLAGS', optflags)
if '%intel' in self.spec:
env.append_flags('CFLAGS', '-std=c99')
if which('xiar'):
env.set('AR', 'xiar')
if '%aocc' in self.spec:
env.append_flags('FCFLAGS', '-fPIC')
if '+cuda' in self.spec:
nvcc = self.spec['cuda'].prefix.bin.nvcc
env.set('CCLD', '{0} -ccbin {1}'.format(nvcc, spack_cc))
env.set('CC', '{0} -x cu -ccbin {1}'.format(nvcc, spack_cc))
cuda_arch = self.spec.variants['cuda_arch'].value[0]
if cuda_arch != 'none':
env.append_flags('CFLAGS', '-arch=sm_{0}'.format(cuda_arch))
def configure_args(self):
spec = self.spec
args = [
'--enable-shared' if '+shared' in spec else '--disable-shared',
'--enable-cuda' if '+cuda' in spec else '--disable-cuda'
]
return args
@run_after('configure')
def patch_libtool(self):
"""AOCC support for LIBXC"""
if '%aocc' in self.spec:
filter_file(
r'\$wl-soname \$wl\$soname',
r'-fuse-ld=ld -Wl,-soname,\$soname',
'libtool', string=True)
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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