7b9f8abce5
Add language dependencies `c`, `cxx`, and `fortran`. These `depends_on` statements are auto-generated based on file extensions found in source tarballs/zipfiles. The `# generated` comment can be removed by package maintainers after validating correctness.
140 lines
6.3 KiB
Python
140 lines
6.3 KiB
Python
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class Libxc(AutotoolsPackage, CudaPackage):
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"""Libxc is a library of exchange-correlation functionals for
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density-functional theory."""
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homepage = "https://libxc.gitlab.io"
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url = "https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz"
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license("MPL-2.0-no-copyleft-exception")
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version("6.2.2", sha256="d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f")
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version("6.2.1", sha256="da96fc4f6e4221734986f49758b410ffe1d406efd3538761062a4af57a2bd272")
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version("6.2.0", sha256="31edb72c69157b6c0beaff1f10cbbb6348ce7579ef81d8f286764e5ab61194d1")
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version("6.1.0", sha256="9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f")
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version("6.0.0", sha256="48a5393984d95bf0dd05c5ffc94e77da938b7f321058fe250c3448c7a9392c88")
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version("5.2.3", sha256="3e0b36b3b9986a621fd8850133408f6f567bd7db5636a32a68f7637e116e268c")
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version("5.1.7", sha256="1d50e1a92e59b5f3c8e7408f8612f0fb0e953d4f159515b7d81485891f3a1bbc")
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version("5.1.5", sha256="101d6ea9e013006deae074843f0d02ab2813e16734e47ff7b0551babc4497163")
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version("5.1.3", sha256="76b2abd063b692ed7e60fb6dfdf5a54072378710ee91f2b352a4e311d9805e97")
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version("5.1.2", sha256="ff13eef8184b6c61dac8933ee74fc05967de4a67489581bdc500f1ec63826aae")
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version("5.1.0", sha256="e8d2b6eb2b46b356a27f0367a7665ff276d7f295da7c734e774ee66f82e56297")
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version("5.0.0", sha256="6b3be3cf6daf6b3eddf32d4077276eb9169531b42f98c2ca28ac85b9ea408493")
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version("4.3.4", sha256="2d5878dd69f0fb68c5e97f46426581eed2226d1d86e3080f9aa99af604c65647")
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version("4.3.2", sha256="3bbe01971d0a43fb63b5c17d922388a39a3f0ae3bd37ae5f6fe31bca9ab63f3c")
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version("4.2.3", sha256="869ca4967cd255097fd2dc31664f30607e81f5abcf5f9c89bd467dc0bf93e5aa")
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version("3.0.0", sha256="df2362351280edaf2233f3b2c8eb8e6dd6c68105f152897a4cc629fa346a7396")
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version("2.2.2", sha256="6ffaad40505dbe8f155049448554b54ea31d31babf74ccf6b7935bfe55eeafd8")
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version("2.2.1", sha256="c8577ba1ddd5c28fd0aa7c579ae65ab990eb7cb51ecf9f8175f9251f6deb9a06")
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depends_on("c", type="build") # generated
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depends_on("fortran", type="build") # generated
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variant("shared", default=True, description="Build shared libraries")
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variant("kxc", default=False, when="@5:", description="Build with third derivatives")
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variant("lxc", default=False, when="@5:", description="Build with fourth derivatives")
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conflicts("+shared +cuda", msg="Only ~shared supported with +cuda")
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conflicts("+cuda", when="@:4", msg="CUDA support only in libxc 5.0.0 and above")
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# Remove this if the release tarballs are available again.
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depends_on("autoconf", type="build")
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depends_on("automake", type="build")
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depends_on("libtool", type="build")
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depends_on("perl", type="build")
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patch("0001-Bugfix-avoid-implicit-pointer-cast-to-make-libxc-com.patch", when="@5.0.0")
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patch("0002-Mark-xc_erfcx-a-GPU_FUNCTION.patch", when="@5.0.0")
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patch(
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"https://raw.githubusercontent.com/cp2k/cp2k/d9e473979eaef93bf16d7abafb9f21845af16eb8/tools/toolchain/scripts/stage3/libxc-6.0.0_mgga_xc_b97mv.patch",
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sha256="938113a697ee14988ccff153e1a8287fdb78072adc4f388a0af434261082fee5",
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when="@6.0.0",
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)
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@property
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def libs(self):
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"""Libxc can be queried for the following parameters:
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- "static": returns the static library version of libxc
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(by default the shared version is returned)
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:return: list of matching libraries
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"""
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query_parameters = self.spec.last_query.extra_parameters
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libraries = ["libxc"]
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# Libxc installs both shared and static libraries.
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# If a client ask for static explicitly then return
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# the static libraries
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shared = self.spec.variants["shared"].value and "static" not in query_parameters
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# Libxc has a fortran90 interface: give clients the
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# possibility to query for it
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if "fortran" in query_parameters:
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if self.version < Version("4.0.0"):
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libraries = ["libxcf90"] + libraries
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else: # starting from version 4 there is also a stable f03 iface
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libraries = ["libxcf90", "libxcf03"] + libraries
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return find_libraries(libraries, root=self.prefix, shared=shared, recursive=True)
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def setup_build_environment(self, env):
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# microarchitecture-specific optimization flags should be controlled
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# by Spack, otherwise we may end up with contradictory or invalid flags
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# see https://github.com/spack/spack/issues/17794
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# https://gitlab.com/libxc/libxc/-/issues/430 (configure script does not ensure C99)
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# TODO: Switch to cmake since this is better supported
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env.append_flags("CFLAGS", self.compiler.c99_flag)
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if "%intel" in self.spec:
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if which("xiar"):
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env.set("AR", "xiar")
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if "%aocc" in self.spec:
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env.append_flags("FCFLAGS", "-fPIC")
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if "+cuda" in self.spec:
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nvcc = self.spec["cuda"].prefix.bin.nvcc
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env.set("CCLD", "{0} -ccbin {1}".format(nvcc, spack_cc))
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env.set("CC", "{0} -x cu -ccbin {1}".format(nvcc, spack_cc))
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cuda_arch = self.spec.variants["cuda_arch"].value[0]
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if cuda_arch != "none":
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env.append_flags("CFLAGS", "-arch=sm_{0}".format(cuda_arch))
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def configure_args(self):
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args = []
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args += self.enable_or_disable("shared")
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args += self.enable_or_disable("cuda")
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if "+kxc" in self.spec:
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args.append("--enable-kxc")
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if "+lxc" in self.spec:
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args.append("--enable-lxc")
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return args
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@run_after("configure")
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def patch_libtool(self):
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"""AOCC support for LIBXC"""
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if "%aocc" in self.spec:
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filter_file(
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r"\$wl-soname \$wl\$soname",
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r"-fuse-ld=ld -Wl,-soname,\$soname",
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"libtool",
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string=True,
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)
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def check(self):
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# libxc provides a testsuite, but many tests fail
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# http://www.tddft.org/pipermail/libxc/2013-February/000032.html
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pass
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