Containers¶
GROMACS project infrastructure uses Docker containerization to isolate automated tasks. A number of images are maintained to provide a breadth of testing coverage.
Scripts and configuration files for building images are stored in the repository
under admin/containers/
Images are (re)built manually by GROMACS project staff and pushed to
repositories at https://hub.docker.com/u/gromacs
Utilities¶
A utility module helps manage the matrix of configurations for CI testing and build containers.
Provides importable argument parser.
- 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>
-
utility.parser= ArgumentParser(prog=’sphinx-build’, usage=None, description=’GROMACS CI image slug options.’, formatter_class=<class ‘argparse.HelpFormatter’>, conflict_handler=’error’, 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
argparse.ArgumentParser
HPC container maker¶
We use the NVidia HPC Container Maker
package for scripted Dockerfile generation.
See admin/containers/scripted_gmx_docker_builds.py.