#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2020, by the GROMACS development team, led by
+# Copyright (c) 2020,2021, by the GROMACS development team, led by
# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
# and including many others, as listed in the AUTHORS file in the
# top-level source directory and at http://www.gromacs.org.
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-"""A `utility` module helps manage the matrix of configurations for CI testing and build containers.
+"""A utility module to help manage the matrix of configurations for CI testing and build containers.
-Provides importable argument parser.
+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-20.04-llvm-7-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>
"""
Instead, inherit from it with the *parents* argument to :py:class:`argparse.ArgumentParser`
"""
-parser.add_argument('--cmake', type=str, default='3.13.0',
+parser.add_argument('--cmake', nargs='*', type=str, default=['3.16.3', '3.17.2', '3.18.4', '3.21.2'], # new minimum required versions
help='Selection of CMake version to provide to base image')
+
compiler_group = parser.add_mutually_exclusive_group()
compiler_group.add_argument('--gcc', type=int, nargs='?', const=7, default=7,
help='Select GNU compiler tool chain. (Default) '
compiler_group.add_argument('--llvm', type=str, nargs='?', const='7', default=None,
help='Select LLVM compiler tool chain. '
'Some checking is implemented to avoid incompatible combinations')
-compiler_group.add_argument('--icc', type=int, nargs='?', const=19, default=None,
- help='Select Intel compiler tool chain. '
- 'Some checking is implemented to avoid incompatible combinations')
# TODO currently the installation merely gets the latest beta version of oneAPI,
# not a specific version. GROMACS probably doesn't need to address that until
# oneAPI makes an official release. Also, the resulting container is a mix
# of packages with different betaXY version numbers, which hopefully works and
# is what Intel intends...
-compiler_group.add_argument('--oneapi', type=str, nargs='?', const="2021.1-beta09", default=None,
+compiler_group.add_argument('--oneapi', type=str, nargs='?', const="2021.1.1", default=None,
help='Select Intel oneAPI package version.')
linux_group = parser.add_mutually_exclusive_group()
-# Ubuntu 20+ is not yet tested. See issue #3680
-linux_group.add_argument('--ubuntu', type=str, nargs='?', const='18.04', default='18.04',
- help='Select Ubuntu Linux base image. (default: ubuntu 18.04)')
+linux_group.add_argument('--ubuntu', type=str, nargs='?', const='20.04', default='20.04',
+ help='Select Ubuntu Linux base image. (default: ubuntu 20.04)')
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='10.2', default=None,
+parser.add_argument('--cuda', type=str, nargs='?', const='11.0', 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,
parser.add_argument('--tsan', type=str, nargs='?', const='llvm', default=None,
help='Build special compiler versions with TSAN OpenMP support')
-parser.add_argument('--opencl', type=str, nargs='?', const='nvidia', default=None,
- help='Provide environment for OpenCL builds')
+parser.add_argument('--hipsycl', type=str, nargs='?', default=None,
+ help='Select hipSYCL repository tag/commit/branch.')
+
+parser.add_argument('--rocm', type=str, nargs='?', const='debian', 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('--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('--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.')
+
+# Supported Python versions for maintained branches.
+_python_versions = ['3.7.7', '3.8.2', '3.9.1']
+parser.add_argument('--venvs', nargs='*', type=str, default=_python_versions,
+ help='List of Python versions ("major.minor.patch") for which to install venvs. '
+ 'Default: {}'.format(' '.join(_python_versions)))
+
+
+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', 'gcc'):
+ version = getattr(configuration, compiler, None)
+ if version is not None:
+ elements.append(compiler + '-' + str(version).split('.')[0])
+ break
+ for gpusdk in ('cuda', 'hipsycl'):
+ version = getattr(configuration, gpusdk, None)
+ if version is not None:
+ elements.append(gpusdk + '-' + version)
+ if configuration.oneapi is not None:
+ elements.append('oneapi-' + configuration.oneapi)
+ if configuration.intel_compute_runtime:
+ elements.append('intel-compute-runtime')
+ if configuration.rocm is not None:
+ if (configuration.rocm != 'debian'):
+ elements.append('rocm-' + configuration.rocm)
+
+ # 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])
+ 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))
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff