453900c884
The release tarballs are not available anymore which means autoconf, automake and libtool are always needed. The NVHPC specific patches don't make sense anymore being that the patched files are not distributed in the new tar files.
137 lines
6.2 KiB
Python
137 lines
6.2 KiB
Python
# 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://libxc.gitlab.io"
|
|
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="d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f")
|
|
version("6.2.1", sha256="da96fc4f6e4221734986f49758b410ffe1d406efd3538761062a4af57a2bd272")
|
|
version("6.2.0", sha256="31edb72c69157b6c0beaff1f10cbbb6348ce7579ef81d8f286764e5ab61194d1")
|
|
version("6.1.0", sha256="9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f")
|
|
version("6.0.0", sha256="48a5393984d95bf0dd05c5ffc94e77da938b7f321058fe250c3448c7a9392c88")
|
|
version("5.2.3", sha256="3e0b36b3b9986a621fd8850133408f6f567bd7db5636a32a68f7637e116e268c")
|
|
version("5.1.7", sha256="1d50e1a92e59b5f3c8e7408f8612f0fb0e953d4f159515b7d81485891f3a1bbc")
|
|
version("5.1.5", sha256="101d6ea9e013006deae074843f0d02ab2813e16734e47ff7b0551babc4497163")
|
|
version("5.1.3", sha256="76b2abd063b692ed7e60fb6dfdf5a54072378710ee91f2b352a4e311d9805e97")
|
|
version("5.1.2", sha256="ff13eef8184b6c61dac8933ee74fc05967de4a67489581bdc500f1ec63826aae")
|
|
version("5.1.0", sha256="e8d2b6eb2b46b356a27f0367a7665ff276d7f295da7c734e774ee66f82e56297")
|
|
version("5.0.0", sha256="6b3be3cf6daf6b3eddf32d4077276eb9169531b42f98c2ca28ac85b9ea408493")
|
|
version("4.3.4", sha256="2d5878dd69f0fb68c5e97f46426581eed2226d1d86e3080f9aa99af604c65647")
|
|
version("4.3.2", sha256="3bbe01971d0a43fb63b5c17d922388a39a3f0ae3bd37ae5f6fe31bca9ab63f3c")
|
|
version("4.2.3", sha256="869ca4967cd255097fd2dc31664f30607e81f5abcf5f9c89bd467dc0bf93e5aa")
|
|
version("3.0.0", sha256="df2362351280edaf2233f3b2c8eb8e6dd6c68105f152897a4cc629fa346a7396")
|
|
version("2.2.2", sha256="6ffaad40505dbe8f155049448554b54ea31d31babf74ccf6b7935bfe55eeafd8")
|
|
version("2.2.1", sha256="c8577ba1ddd5c28fd0aa7c579ae65ab990eb7cb51ecf9f8175f9251f6deb9a06")
|
|
|
|
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 if the release tarballs are available again.
|
|
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",
|
|
)
|
|
|
|
@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
|