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libxc: add CMake builder (#48772)

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* libsmeagol

* libxc cmake

* cmake support

* revert changes

* make spackbot happy

* fix

* Update package.py
This commit is contained in:
Rocco Meli 2025-01-30 18:13:07 +01:00 committed by GitHub
parent 0d444fb4e7
commit d196795437
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1 changed files with 37 additions and 5 deletions
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42
var/spack/repos/builtin/packages/libxc/package.py
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@ -2,10 +2,11 @@
# #
# SPDX-License-Identifier: (Apache-2.0 OR MIT) # SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.build_systems import autotools, cmake
from spack.package import * from spack.package import *
class Libxc(AutotoolsPackage, CudaPackage): class Libxc(AutotoolsPackage, CudaPackage, CMakePackage):
"""Libxc is a library of exchange-correlation functionals for """Libxc is a library of exchange-correlation functionals for
density-functional theory.""" density-functional theory."""
@ -14,6 +15,10 @@ class Libxc(AutotoolsPackage, CudaPackage):
license("MPL-2.0-no-copyleft-exception") license("MPL-2.0-no-copyleft-exception")
maintainers("RMeli")
build_system(conditional("cmake", when="@7.0.0:"), "autotools", default="cmake")
version("7.0.0", sha256="8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77") version("7.0.0", sha256="8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77")
version("6.2.2", sha256="d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f") version("6.2.2", sha256="d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f")
version("6.2.1", sha256="da96fc4f6e4221734986f49758b410ffe1d406efd3538761062a4af57a2bd272") version("6.2.1", sha256="da96fc4f6e4221734986f49758b410ffe1d406efd3538761062a4af57a2bd272")
@ -34,12 +39,21 @@ class Libxc(AutotoolsPackage, CudaPackage):
version("2.2.2", sha256="6ffaad40505dbe8f155049448554b54ea31d31babf74ccf6b7935bfe55eeafd8") version("2.2.2", sha256="6ffaad40505dbe8f155049448554b54ea31d31babf74ccf6b7935bfe55eeafd8")
version("2.2.1", sha256="c8577ba1ddd5c28fd0aa7c579ae65ab990eb7cb51ecf9f8175f9251f6deb9a06") version("2.2.1", sha256="c8577ba1ddd5c28fd0aa7c579ae65ab990eb7cb51ecf9f8175f9251f6deb9a06")
depends_on("c", type="build") # generated
depends_on("fortran", type="build") # generated
variant("shared", default=True, description="Build shared libraries") variant("shared", default=True, description="Build shared libraries")
variant("kxc", default=False, when="@5:", description="Build with third derivatives") variant("kxc", default=False, when="@5:", description="Build with third derivatives")
variant("lxc", default=False, when="@5:", description="Build with fourth derivatives") variant("lxc", default=False, when="@5:", description="Build with fourth derivatives")
variant(
"fortran",
default=True,
description="Build Fortran 2003 interface",
when="build_system=cmake",
)
generator("ninja")
depends_on("c", type="build")
depends_on("fortran", type="build", when="build_system=autotools")
depends_on("fortran", type="build", when="build_system=cmake +fortran")
conflicts("+shared +cuda", msg="Only ~shared supported with +cuda") conflicts("+shared +cuda", msg="Only ~shared supported with +cuda")
conflicts("+cuda", when="@:4", msg="CUDA support only in libxc 5.0.0 and above") conflicts("+cuda", when="@:4", msg="CUDA support only in libxc 5.0.0 and above")
@ -87,6 +101,9 @@ def libs(self):
return find_libraries(libraries, root=self.prefix, shared=shared, recursive=True) return find_libraries(libraries, root=self.prefix, shared=shared, recursive=True)
class AutotoolsBuilder(autotools.AutotoolsBuilder):
def setup_build_environment(self, env): def setup_build_environment(self, env):
# microarchitecture-specific optimization flags should be controlled # microarchitecture-specific optimization flags should be controlled
# by Spack, otherwise we may end up with contradictory or invalid flags # by Spack, otherwise we may end up with contradictory or invalid flags
@ -94,7 +111,7 @@ def setup_build_environment(self, env):
# https://gitlab.com/libxc/libxc/-/issues/430 (configure script does not ensure C99) # https://gitlab.com/libxc/libxc/-/issues/430 (configure script does not ensure C99)
# TODO: Switch to cmake since this is better supported # TODO: Switch to cmake since this is better supported
env.append_flags("CFLAGS", self.compiler.c99_flag) env.append_flags("CFLAGS", self.pkg.compiler.c99_flag)
if self.spec.satisfies("%intel"): if self.spec.satisfies("%intel"):
if which("xiar"): if which("xiar"):
env.set("AR", "xiar") env.set("AR", "xiar")
@ -137,3 +154,18 @@ def check(self):
# libxc provides a testsuite, but many tests fail # libxc provides a testsuite, but many tests fail
# http://www.tddft.org/pipermail/libxc/2013-February/000032.html # http://www.tddft.org/pipermail/libxc/2013-February/000032.html
pass pass
class CMakeBuilder(cmake.CMakeBuilder):
def cmake_args(self):
spec = self.spec
args = [
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
self.define_from_variant("ENABLE_FORTRAN", "fortran"),
self.define_from_variant("ENABLE_CUDA", "cuda"),
self.define("DISABLE_KXC", spec.satisfies("~kxc")),
self.define("DISABLE_LXC", spec.satisfies("~lxc")),
self.define("BUILD_TESTING", self.pkg.run_tests),
]
return args