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libint: add v2.9.0 (#44776)

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Signed-off-by: Shane Nehring <snehring@iastate.edu>
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snehring 2024-06-24 01:36:13 -05:00 committed by GitHub
parent 3139dbdd39
commit c1f1e1396d
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1 changed files with 33 additions and 24 deletions
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var/spack/repos/builtin/packages/libint/package.py
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@ -33,6 +33,7 @@ class Libint(AutotoolsPackage):
license("LGPL-3.0-only")
version("2.9.0", sha256="4929b2f2d3e53479270be052e366e8c70fa154a7f309e5c2c23b7d394159687d")
version("2.6.0", sha256="4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa")
version("2.4.2", sha256="86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3")
version("2.4.1", sha256="0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4")
@ -64,11 +65,16 @@ class Libint(AutotoolsPackage):
depends_on("automake", type="build")
depends_on("libtool", type="build")
depends_on("python", type="build")
depends_on("cmake@3.19:", when="@2.6.0:", type="build")
# Libint 2 dependencies
# Fixme: Can maintainers please confirm that this is a required dependency
depends_on(Boost.with_default_variants, when="@2:")
depends_on("gmp+cxx", when="@2:")
depends_on("eigen", when="@2.7.0:")
# unicode variable names in @2.9.0:
# https://gcc.gnu.org/bugzilla/show_bug.cgi?id=67224
conflicts("%gcc@:9", when="@2.9.0:", msg="libint@2.9.0: requires at least gcc 10")
for tvariant in TUNE_VARIANTS[1:]:
conflicts(
@ -98,10 +104,6 @@ def autoreconf(self, spec, prefix):
aclocal("-I", "lib/autoconf")
autoconf()
if "@2.6.0:" in spec:
# skip tarball creation and removal of dir with generated code
filter_file(r"^(export::.*)\s+tgz$", r"\1", "export/Makefile")
@property
def optflags(self):
flags = "-O2"
@ -212,39 +214,46 @@ def build(self, spec, prefix):
"""
# upstream says that using configure/make for the generated code
# is deprecated and one should use CMake, but with the currently
# recent 2.7.0.b1 it still doesn't work
# first generate the libint compiler
# is deprecated and one should use CMake
# skip tarball creation and removal of dir with generated code
filter_file("&& rm -rf $(EXPORTDIR)", "", "export/Makefile", string=True)
make("export")
# now build the library
with working_dir(os.path.join(self.build_directory, "generated")):
# straight from the AutotoolsPackage class:
config_args = [
"--prefix={0}".format(prefix),
"--enable-shared",
"--with-boost={0}".format(self.spec["boost"].prefix),
"--with-cxx-optflags={0}".format(self.optflags),
if spec.satisfies("@2.6.0"):
# see https://github.com/evaleev/libint/issues/144
force_remove(
join_path("include", "libint2", "basis.h"),
join_path("include", "libint2", "config.h"),
)
cmake_args = [
"..",
f"-DCMAKE_INSTALL_PREFIX={prefix}",
"-DLIBINT2_BUILD_SHARED_AND_STATIC_LIBS=ON",
]
config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt")
config_args += self.enable_or_disable("fortran")
configure = Executable("./configure")
configure(*config_args)
make()
if "+fortran" in spec:
cmake_args.append("-DENABLE_FORTRAN=ON")
if "+debug" in spec:
cmake_args.append("CMAKE_BUILD_TYPE=Debug")
cmake = Executable("cmake")
mkdirp("build")
with working_dir("build"):
cmake(*cmake_args)
make()
@when("@2.6.0:")
def check(self):
with working_dir(os.path.join(self.build_directory, "generated")):
with working_dir(os.path.join(self.build_directory, "generated", "build")):
make("check")
@when("@2.6.0:")
def install(self, spec, prefix):
with working_dir(os.path.join(self.build_directory, "generated")):
with working_dir(os.path.join(self.build_directory, "generated", "build")):
make("install")
if "+fortran" in self.spec:
mkdirp(prefix.include)
install(join_path("fortran", "*.mod"), prefix.include)
@when("@:2.6.0")
def patch(self):
# Use Fortran compiler to link the Fortran example, not the C++
# compiler