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# Copyright 2013-2024 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://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz"
license("MPL-2.0-no-copyleft-exception")
version("6.2.2", sha256="3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc")
version("6.2.1", sha256="b5f3b4514db6bc4ccda1da90ac6176ea1f82e12241cc66427c58cbc4a5197b9b")
version("6.2.0", sha256="3d25878782b5f94e7e4d41bd6de27f98983584cd0be0c65e69a9ada986b56b4d")
version("6.1.0", sha256="f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf")
version("6.0.0", sha256="0c774e8e195dd92800b9adf3df5f5721e29acfe9af4b191a9937c7de4f9aa9f6")
version("5.2.3", sha256="7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2")
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")
variant("kxc", default=False, when="@5:", description="Build with third derivatives")
variant("lxc", default=False, when="@5:", description="Build with fourth derivatives")
conflicts("+shared +cuda", msg="Only ~shared supported with +cuda")
conflicts("+cuda", when="@:4", msg="CUDA support only in libxc 5.0.0 and above")
# Remove this when the release tarballs become available for 6.0.0 and above.
with when("@6.0.0:"):
depends_on("autoconf", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")
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(
"https://raw.githubusercontent.com/cp2k/cp2k/d9e473979eaef93bf16d7abafb9f21845af16eb8/tools/toolchain/scripts/stage3/libxc-6.0.0_mgga_xc_b97mv.patch",
sha256="938113a697ee14988ccff153e1a8287fdb78072adc4f388a0af434261082fee5",
when="@6.0.0",
)
patch("nvhpc-configure.patch", when="%nvhpc")
patch("nvhpc-libtool.patch", when="@develop %nvhpc")
def url_for_version(self, version):
# The webserver at https://tddft.org/programs/libxc/download is unreliable,
# see https://gitlab.com/libxc/libxc/-/issues/453. The pre 6.0.0 release tarballs
# ar available in our source mirror, but the latest versions are not.
if version < Version("6"):
return f"https://www.tddft.org/programs/libxc/down/{version}/libxc-{version}.tar.gz"
return f"https://gitlab.com/libxc/libxc/-/archive/{version}/libxc-{version}.tar.gz"
@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
# https://gitlab.com/libxc/libxc/-/issues/430 (configure script does not ensure C99)
# TODO: Switch to cmake since this is better supported
env.append_flags("CFLAGS", self.compiler.c99_flag)
if "%intel" in self.spec:
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):
args = []
args += self.enable_or_disable("shared")
args += self.enable_or_disable("cuda")
if "+kxc" in self.spec:
args.append("--enable-kxc")
if "+lxc" in self.spec:
args.append("--enable-lxc")
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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