c9b7eb3647
* libxc: add kxc and lxc variants * libxc: add kxc and lxc variants for @5:0: * Apply suggestion from @tldahlgren --------- Co-authored-by: Tamara Dahlgren <35777542+tldahlgren@users.noreply.github.com>
144 lines
6.5 KiB
Python
144 lines
6.5 KiB
Python
# Copyright 2013-2023 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://tddft.org/programs/libxc/"
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url = "https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz"
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version("6.1.0", sha256="f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf")
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version("6.0.0", sha256="0c774e8e195dd92800b9adf3df5f5721e29acfe9af4b191a9937c7de4f9aa9f6")
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version("5.2.3", sha256="7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2")
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version("5.1.7", sha256="1a818fdfe5c5f74270bc8ef0c59064e8feebcd66b8f642c08aecc1e7d125be34")
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version("5.1.5", sha256="02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9")
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version("5.1.3", sha256="0350defdd6c1b165e4cf19995f590eee6e0b9db95a6b221d28cecec40f4e85cd")
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version("5.1.2", sha256="180d52b5552921d1fac8a10869dd30708c0fb41dc202a3bbee0e36f43872718a")
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version("5.1.0", sha256="f67b6e518372871d9eed6e5dba77c3ab5ea030c229ba7a7d44bcf51f3258373f")
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version("5.0.0", sha256="1cdc57930f7b57da4eb9b2c55a50ba1c2c385936ddaf5582fee830994461a892")
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version("4.3.4", sha256="a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337")
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version("4.3.2", sha256="bc159aea2537521998c7fb1199789e1be71e04c4b7758d58282622e347603a6f")
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version("4.2.3", sha256="02e49e9ba7d21d18df17e9e57eae861e6ce05e65e966e1e832475aa09e344256")
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version("3.0.0", sha256="5542b99042c09b2925f2e3700d769cda4fb411b476d446c833ea28c6bfa8792a")
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version("2.2.2", sha256="6ca1d0bb5fdc341d59960707bc67f23ad54de8a6018e19e02eee2b16ea7cc642")
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version("2.2.1", sha256="ade61c1fa4ed238edd56408fd8ee6c2e305a3d5753e160017e2a71817c98fd00")
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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 when the release tarballs become available for 6.0.0 and above.
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with when("@6.0.0:"):
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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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patch("nvhpc-configure.patch", when="%nvhpc")
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patch("nvhpc-libtool.patch", when="@develop %nvhpc")
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def url_for_version(self, version):
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# The webserver at https://tddft.org/programs/libxc/download is unreliable,
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# see https://gitlab.com/libxc/libxc/-/issues/453. The pre 6.0.0 release tarballs
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# ar available in our source mirror, but the latest versions are not.
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if version < Version("6"):
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return f"https://www.tddft.org/programs/libxc/down/{version}/libxc-{version}.tar.gz"
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return f"https://gitlab.com/libxc/libxc/-/archive/{version}/libxc-{version}.tar.gz"
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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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