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package.py
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package.py
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# 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)
import os
from spack.package import *
from spack.pkg.builtin.boost import Boost
TUNE_VARIANTS = (
"none",
"cp2k-lmax-4",
"cp2k-lmax-5",
"cp2k-lmax-6",
"cp2k-lmax-7",
"molgw-lmax-4",
"molgw-lmax-5",
"molgw-lmax-6",
"molgw-lmax-7",
)
class Libint(AutotoolsPackage):
"""Libint is a high-performance library for computing
Gaussian integrals in quantum mechanics.
"""
homepage = "https://github.com/evaleev/libint"
url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
maintainers("dev-zero")
license("LGPL-3.0-only")
version("2.6.0", sha256="4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa")
version("2.4.2", sha256="86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3")
version("2.4.1", sha256="0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4")
version("2.4.0", sha256="52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019")
version("2.2.0", sha256="f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3")
version("2.1.0", sha256="43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8")
version("1.1.6", sha256="f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6")
version("1.1.5", sha256="ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b")
variant("debug", default=False, description="Enable building with debug symbols")
variant("fortran", default=False, description="Build & install Fortran bindings")
variant(
"tune",
default="none",
multi=False,
values=TUNE_VARIANTS,
description="Tune libint for use with the given package",
)
variant(
"fma",
default=False,
description=(
"Generate code utilizing FMA" " (requires capable CPU and recent enough compiler)"
),
)
# Build dependencies
depends_on("autoconf@2.52:", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")
depends_on("python", 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:")
for tvariant in TUNE_VARIANTS[1:]:
conflicts(
"tune={0}".format(tvariant),
when="@:2.5",
msg=(
"for versions prior to 2.6, tuning for specific"
"codes/configurations is not supported"
),
)
def url_for_version(self, version):
base_url = "https://github.com/evaleev/libint/archive"
if version == Version("1.0.0"):
return "{0}/LIBINT_1_00.tar.gz".format(base_url)
elif version < Version("2.1.0"):
return "{0}/release-{1}.tar.gz".format(base_url, version.dashed)
else:
return "{0}/v{1}.tar.gz".format(base_url, version)
def autoreconf(self, spec, prefix):
if self.spec.satisfies("@2:"):
which("bash")("autogen.sh")
else:
# Fall back since autogen is not available
libtoolize()
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"
# 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
return flags
def setup_build_environment(self, env):
# Set optimization flags
env.set("CFLAGS", self.optflags)
env.set("CXXFLAGS", self.optflags)
if self.spec.satisfies("%fj"):
env.set("LDFLAGS", "--linkfortran")
# Change AR to xiar if we compile with Intel and we
# find the executable
if "%intel" in self.spec and which("xiar"):
env.set("AR", "xiar")
def configure_args(self):
config_args = ["--enable-shared"]
if self.spec.satisfies("@2:"):
# --with-boost option available only from version 2 and above
config_args.extend(["--with-boost={0}".format(self.spec["boost"].prefix)])
# Optimization flag names have changed in libint 2
if self.version < Version("2.0.0"):
config_args.extend(
[
"--with-cc-optflags={0}".format(self.optflags),
"--with-cxx-optflags={0}".format(self.optflags),
]
)
else:
config_args.extend(
[
"--with-cxx-optflags={0}".format(self.optflags),
"--with-cxxgen-optflags={0}".format(self.optflags),
]
)
# Options required by CP2K, removed in libint 2
if self.version < Version("2.0.0"):
config_args.extend(["--with-libint-max-am=5", "--with-libderiv-max-am1=4"])
if "@2.6.0:" in self.spec:
config_args += ["--with-libint-exportdir=generated"]
config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt")
config_args += self.enable_or_disable("fma")
tune_value = self.spec.variants["tune"].value
if tune_value.startswith("cp2k"):
lmax = int(tune_value.split("-lmax-")[1])
config_args += [
"--enable-eri=1",
"--enable-eri2=1",
"--enable-eri3=1",
"--with-max-am={0}".format(lmax),
"--with-eri-max-am={0},{1}".format(lmax, lmax - 1),
"--with-eri2-max-am={0},{1}".format(lmax + 2, lmax + 1),
"--with-eri3-max-am={0},{1}".format(lmax + 2, lmax + 1),
"--with-opt-am=3",
# keep code-size at an acceptable limit,
# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
"--enable-generic-code",
"--disable-unrolling",
]
if tune_value.startswith("molgw"):
lmax = int(tune_value.split("-lmax-")[1])
config_args += [
"--enable-1body=1",
"--enable-eri=0",
"--enable-eri2=0",
"--enable-eri3=0",
"--with-multipole-max-order=0",
"--with-max-am={0}".format(lmax),
"--with-eri-max-am={0}".format(lmax),
"--with-eri2-max-am={0}".format(lmax),
"--with-eri3-max-am={0}".format(lmax),
"--with-opt-am=2",
"--enable-contracted-ints",
# keep code-size at an acceptable limit,
# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
"--enable-generic-code",
"--disable-unrolling",
]
return config_args
@property
def build_targets(self):
if "@2.6.0:" in self.spec:
return ["export"]
return []
@when("@2.6.0:")
def build(self, spec, prefix):
"""
Starting from libint 2.6.0 we're using the 2-stage build
to get support for the Fortran bindings, required by some
packages (CP2K notably).
"""
# 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
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),
]
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()
@when("@2.6.0:")
def check(self):
with working_dir(os.path.join(self.build_directory, "generated")):
make("check")
@when("@2.6.0:")
def install(self, spec, prefix):
with working_dir(os.path.join(self.build_directory, "generated")):
make("install")
if "+fortran" in self.spec:
mkdirp(prefix.include)
install(join_path("fortran", "*.mod"), prefix.include)
def patch(self):
# Use Fortran compiler to link the Fortran example, not the C++
# compiler
if "+fortran" in self.spec:
if not self.spec.satisfies("%fj"):
filter_file(
"$(CXX) $(CXXFLAGS)",
"$(FC) $(FCFLAGS)",
"export/fortran/Makefile",
string=True,
)