603569e321
* Style: black 23, skip magic trailing commas * isort should use same line length as black * Fix unused import * Update version of black used in CI * Update new packages * Update new packages
247 lines
9.0 KiB
Python
247 lines
9.0 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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import os
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from spack.package import *
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from spack.pkg.builtin.boost import Boost
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TUNE_VARIANTS = (
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"none",
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"cp2k-lmax-4",
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"cp2k-lmax-5",
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"cp2k-lmax-6",
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"cp2k-lmax-7",
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"molgw-lmax-4",
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"molgw-lmax-5",
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"molgw-lmax-6",
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"molgw-lmax-7",
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)
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class Libint(AutotoolsPackage):
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"""Libint is a high-performance library for computing
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Gaussian integrals in quantum mechanics.
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"""
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homepage = "https://github.com/evaleev/libint"
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url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
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maintainers("dev-zero")
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version("2.6.0", sha256="4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa")
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version("2.4.2", sha256="86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3")
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version("2.4.1", sha256="0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4")
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version("2.4.0", sha256="52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019")
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version("2.2.0", sha256="f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3")
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version("2.1.0", sha256="43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8")
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version("1.1.6", sha256="f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6")
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version("1.1.5", sha256="ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b")
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variant("debug", default=False, description="Enable building with debug symbols")
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variant("fortran", default=False, description="Build & install Fortran bindings")
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variant(
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"tune",
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default="none",
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multi=False,
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values=TUNE_VARIANTS,
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description="Tune libint for use with the given package",
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)
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variant(
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"fma",
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default=False,
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description=(
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"Generate code utilizing FMA" " (requires capable CPU and recent enough compiler)"
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),
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)
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# Build dependencies
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depends_on("autoconf@2.52:", 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("python", type="build")
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# Libint 2 dependencies
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# Fixme: Can maintainers please confirm that this is a required dependency
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depends_on(Boost.with_default_variants, when="@2:")
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depends_on("gmp+cxx", when="@2:")
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for tvariant in TUNE_VARIANTS[1:]:
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conflicts(
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"tune={0}".format(tvariant),
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when="@:2.5",
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msg=(
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"for versions prior to 2.6, tuning for specific"
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"codes/configurations is not supported"
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),
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)
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def url_for_version(self, version):
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base_url = "https://github.com/evaleev/libint/archive"
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if version == Version("1.0.0"):
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return "{0}/LIBINT_1_00.tar.gz".format(base_url)
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elif version < Version("2.1.0"):
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return "{0}/release-{1}.tar.gz".format(base_url, version.dashed)
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else:
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return "{0}/v{1}.tar.gz".format(base_url, version)
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def autoreconf(self, spec, prefix):
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if self.spec.satisfies("@2:"):
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which("bash")("autogen.sh")
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else:
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# Fall back since autogen is not available
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libtoolize()
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aclocal("-I", "lib/autoconf")
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autoconf()
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if "@2.6.0:" in spec:
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# skip tarball creation and removal of dir with generated code
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filter_file(r"^(export::.*)\s+tgz$", r"\1", "export/Makefile")
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@property
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def optflags(self):
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flags = "-O2"
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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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return flags
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def setup_build_environment(self, env):
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# Set optimization flags
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env.set("CFLAGS", self.optflags)
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env.set("CXXFLAGS", self.optflags)
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# Change AR to xiar if we compile with Intel and we
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# find the executable
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if "%intel" in self.spec and which("xiar"):
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env.set("AR", "xiar")
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def configure_args(self):
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config_args = ["--enable-shared"]
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if self.spec.satisfies("@2:"):
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# --with-boost option available only from version 2 and above
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config_args.extend(["--with-boost={0}".format(self.spec["boost"].prefix)])
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# Optimization flag names have changed in libint 2
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if self.version < Version("2.0.0"):
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config_args.extend(
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[
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"--with-cc-optflags={0}".format(self.optflags),
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"--with-cxx-optflags={0}".format(self.optflags),
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]
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)
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else:
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config_args.extend(
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[
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"--with-cxx-optflags={0}".format(self.optflags),
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"--with-cxxgen-optflags={0}".format(self.optflags),
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]
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)
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# Options required by CP2K, removed in libint 2
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if self.version < Version("2.0.0"):
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config_args.extend(["--with-libint-max-am=5", "--with-libderiv-max-am1=4"])
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if "@2.6.0:" in self.spec:
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config_args += ["--with-libint-exportdir=generated"]
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config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt")
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config_args += self.enable_or_disable("fma")
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tune_value = self.spec.variants["tune"].value
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if tune_value.startswith("cp2k"):
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lmax = int(tune_value.split("-lmax-")[1])
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config_args += [
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"--enable-eri=1",
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"--enable-eri2=1",
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"--enable-eri3=1",
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"--with-max-am={0}".format(lmax),
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"--with-eri-max-am={0},{1}".format(lmax, lmax - 1),
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"--with-eri2-max-am={0},{1}".format(lmax + 2, lmax + 1),
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"--with-eri3-max-am={0},{1}".format(lmax + 2, lmax + 1),
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"--with-opt-am=3",
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# keep code-size at an acceptable limit,
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# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
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"--enable-generic-code",
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"--disable-unrolling",
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]
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if tune_value.startswith("molgw"):
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lmax = int(tune_value.split("-lmax-")[1])
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config_args += [
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"--enable-1body=1",
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"--enable-eri=0",
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"--enable-eri2=0",
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"--enable-eri3=0",
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"--with-multipole-max-order=0",
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"--with-max-am={0}".format(lmax),
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"--with-eri-max-am={0}".format(lmax),
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"--with-eri2-max-am={0}".format(lmax),
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"--with-eri3-max-am={0}".format(lmax),
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"--with-opt-am=2",
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"--enable-contracted-ints",
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# keep code-size at an acceptable limit,
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# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
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"--enable-generic-code",
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"--disable-unrolling",
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]
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return config_args
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@property
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def build_targets(self):
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if "@2.6.0:" in self.spec:
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return ["export"]
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return []
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@when("@2.6.0:")
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def build(self, spec, prefix):
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"""
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Starting from libint 2.6.0 we're using the 2-stage build
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to get support for the Fortran bindings, required by some
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packages (CP2K notably).
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"""
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# upstream says that using configure/make for the generated code
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# is deprecated and one should use CMake, but with the currently
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# recent 2.7.0.b1 it still doesn't work
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# first generate the libint compiler
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make("export")
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# now build the library
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with working_dir(os.path.join(self.build_directory, "generated")):
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# straight from the AutotoolsPackage class:
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config_args = [
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"--prefix={0}".format(prefix),
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"--enable-shared",
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"--with-boost={0}".format(self.spec["boost"].prefix),
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"--with-cxx-optflags={0}".format(self.optflags),
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]
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config_args += self.enable_or_disable("debug", activation_value=lambda x: "opt")
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config_args += self.enable_or_disable("fortran")
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configure = Executable("./configure")
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configure(*config_args)
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make()
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@when("@2.6.0:")
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def check(self):
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with working_dir(os.path.join(self.build_directory, "generated")):
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make("check")
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@when("@2.6.0:")
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def install(self, spec, prefix):
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with working_dir(os.path.join(self.build_directory, "generated")):
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make("install")
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def patch(self):
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# Use Fortran compiler to link the Fortran example, not the C++
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# compiler
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if "+fortran" in self.spec:
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filter_file(
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"$(CXX) $(CXXFLAGS)", "$(FC) $(FCFLAGS)", "export/fortran/Makefile", string=True
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)
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