File: utility.py

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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2020- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# GROMACS is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
# GROMACS is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with GROMACS; if not, see
# https://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
#
# If you want to redistribute modifications to GROMACS, please
# consider that scientific software is very special. Version
# control is crucial - bugs must be traceable. We will be happy to
# consider code for inclusion in the official distribution, but
# derived work must not be called official GROMACS. Details are found
# in the README & COPYING files - if they are missing, get the
# official version at https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.

"""A utility module to help manage the matrix of configurations for CI testing and build containers.

When called as a stand alone script, prints a Docker image name based on the
command line arguments. The Docker image name is of the form used in the GROMACS
CI pipeline jobs.

Example::

    $ python3 -m utility --llvm --doxygen
    gromacs/ci-ubuntu-24.04-llvm-14-docs

See Also:
    :file:`buildall.sh`

As a module, provides importable argument parser and docker image name generator.

Note that the parser is created with ``add_help=False`` to make it friendly as a
parent parser, but this means that you must derive a new parser from it if you
want to see the full generated command line help.

Example::

    import utility.parser
    # utility.parser does not support `-h` or `--help`
    parser = argparse.ArgumentParser(
        description='GROMACS CI image creation script',
        parents=[utility.parser])
    # ArgumentParser(add_help=True) is default, so parser supports `-h` and `--help`

See Also:
    :file:`scripted_gmx_docker_builds.py`

Authors:
    * Paul Bauer <paul.bauer.q@gmail.com>
    * Eric Irrgang <ericirrgang@gmail.com>
    * Joe Jordan <e.jjordan12@gmail.com>
    * Mark Abraham <mark.j.abraham@gmail.com>
    * Gaurav Garg <gaugarg@nvidia.com>

"""

import argparse


parser = argparse.ArgumentParser(
    description="GROMACS CI image slug options.", add_help=False
)
"""A parent parser for tools referencing image parameters.

This argparse parser is defined for convenience and may be used to partially initialize
parsers for tools.

.. warning:: Do not modify this parser.

    Instead, inherit from it with the *parents* argument to :py:class:`argparse.ArgumentParser`
"""

parser.add_argument(
    "--cmake",
    nargs="*",
    type=str,
    default=["3.28.0", "3.30.3", "4.0.5"],
    help="Selection of CMake version to provide to base image. (default: %(default)s)",
)

compiler_group = parser.add_mutually_exclusive_group()
compiler_group.add_argument(
    "--gcc",
    type=int,
    default=11,
    help="Select GNU compiler tool chain. (default: %(default)s) "
    "Some checking is implemented to avoid incompatible combinations",
)
compiler_group.add_argument(
    "--llvm",
    type=str,
    nargs="?",
    const="14",
    default=None,
    help="Select LLVM compiler tool chain. "
    "Some checking is implemented to avoid incompatible combinations",
)
# Note that oneAPI packages don't bump their version numbers every
# version of the umbrella release, so we may need to specify such
# package versions from time to time.
compiler_group.add_argument(
    "--oneapi",
    type=str,
    nargs="?",
    const="2024.0.0",
    default=None,
    help="Select Intel oneAPI package version.",
)
compiler_group.add_argument(
    "--intel-llvm",
    type=str,
    nargs="?",
    const="2022-06",
    default=None,
    help="Select Intel LLVM release (GitHub tag).",
)

linux_group = parser.add_mutually_exclusive_group()
linux_group.add_argument(
    "--ubuntu",
    type=str,
    nargs="?",
    const="24.04",
    default="24.04",
    help="Select Ubuntu Linux base image. (default: %(default)s)",
)
linux_group.add_argument(
    "--centos",
    type=str,
    nargs="?",
    const="7",
    default=None,
    help="Select Centos Linux base image.",
)

parser.add_argument(
    "--cuda",
    type=str,
    nargs="?",
    const="12.1",
    default=None,
    help="Select a CUDA version for a base Linux image from NVIDIA.",
)

parser.add_argument(
    "--mpi",
    type=str,
    nargs="?",
    const="openmpi",
    default=None,
    help="Enable MPI (default disabled) and optionally select distribution (default: openmpi)",
)

parser.add_argument(
    "--tsan",
    type=str,
    nargs="?",
    const="llvm",
    default=None,
    help="Build special compiler versions with TSAN OpenMP support",
)

parser.add_argument(
    "--adaptivecpp",
    type=str,
    nargs="?",
    default=None,
    help="Select AdaptiveCpp repository tag/commit/branch.",
)

parser.add_argument(
    "--rocm",
    type=str,
    nargs="?",
    const="3.5.1",
    default=None,
    help="Select AMD compute engine version.",
)

parser.add_argument(
    "--intel-compute-runtime",
    action="store_true",
    default=False,
    help="Include Intel Compute Runtime.",
)

parser.add_argument(
    "--oneapi-plugin-nvidia",
    action="store_true",
    default=False,
    help="Install Codeplay oneAPI NVIDIA plugin.",
)

parser.add_argument(
    "--oneapi-plugin-amd",
    action="store_true",
    default=False,
    help="Install Codeplay oneAPI AMD plugin.",
)

parser.add_argument(
    "--clfft",
    type=str,
    nargs="?",
    const="master",
    default=None,
    help="Add external clFFT libraries to the build image",
)

parser.add_argument(
    "--heffte",
    type=str,
    nargs="?",
    default=None,
    help="Select heffte repository tag/commit/branch.",
)

parser.add_argument(
    "--nvhpcsdk",
    type=str,
    nargs="?",
    default=None,
    help="Select NVIDIA HPC SDK version.",
)

parser.add_argument(
    "--doxygen",
    type=str,
    nargs="?",
    const="1.8.5",
    default=None,
    help="Add doxygen environment for documentation builds. Also adds other requirements needed for final docs images.",
)

parser.add_argument(
    "--cp2k",
    type=str,
    nargs="?",
    const="9.1",
    default=None,
    help="Add build environment for CP2K QM/MM support",
)

parser.add_argument(
    "--hdf5",
    action="store_true",
    default=False,
    help="Install an HDF5 library.",
)

parser.add_argument(
    "--plumed",
    action="store_true",
    default=False,
    help="Install PLUMED library.",
)

parser.add_argument(
    "--cross",
    type=str,
    nargs="?",
    const="aarch64",
    default=None,
    choices=["aarch64", "riscv64"],
    help="Add cross-compilation support for the specified architecture with QEMU emulation",
)

parser.add_argument(
    "--libtorch",
    type=str,
    nargs="?",
    const="2.9.0",
    default=None,
    help="Add build environment for LibTorch support",
)

# Supported Python versions for maintained branches.
_python_versions = ["3.9.13", "3.12.5"]
parser.add_argument(
    "--venvs",
    nargs="*",
    type=str,
    default=_python_versions,
    help='List of Python versions ("major.minor.patch") for which to install venvs. (default: %(default)s)',
)


def image_name(configuration: argparse.Namespace) -> str:
    """Generate docker image name.

    Image names have the form ``ci-<slug>``, where the configuration slug has the form::

        <distro>-<version>-<compiler>-<major version>[-<gpusdk>-<version>][-<use case>]

    This function also applies an appropriate Docker image repository prefix.

    Arguments:
        configuration: Docker image configuration as described by the parsed arguments.

    """
    elements = []
    for distro in ("centos", "ubuntu"):
        version = getattr(configuration, distro, None)
        if version is not None:
            elements.append(distro + "-" + version)
            break
    for compiler in ("llvm", "intel_llvm", "oneapi", "gcc"):
        version = getattr(configuration, compiler, None)
        if version is not None:
            version = (
                str(version).split(".")[0] if compiler != "oneapi" else str(version)
            )
            elements.append(compiler + "-" + version)
            break
    for gpusdk in ("cuda", "adaptivecpp"):
        version = getattr(configuration, gpusdk, None)
        if version is not None:
            elements.append(gpusdk + "-" + version)
    if configuration.intel_compute_runtime:
        elements.append("intel-compute-runtime")
    if configuration.rocm is not None:
        elements.append("rocm-" + configuration.rocm)
    if configuration.cp2k is not None:
        elements.append("cp2k-" + configuration.cp2k)

    # Check for special cases
    # The following attribute keys indicate the image is built for the named
    # special use case.
    cases = {"doxygen": "docs", "tsan": "tsan"}
    for attr in cases:
        value = getattr(configuration, attr, None)
        if value is not None:
            elements.append(cases[attr])

    # Add cross-compilation target if specified
    if configuration.cross is not None:
        elements.append(f"cross-{configuration.cross}")
    slug = "-".join(elements)
    # we are using the GitLab container registry to store the images
    # to get around issues with pulling them repeatedly from DockerHub
    # and running into the image pull limitation there.
    return "registry.gitlab.com/gromacs/gromacs/ci-" + slug


if __name__ == "__main__":
    args = argparse.ArgumentParser(parents=[parser]).parse_args()
    print(image_name(args))