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Pull Request Overview
This PR refactors the Docker configuration to support RMG-Py 3.9 and ARC 3.12, transitioning from rmguser to mambauser and adding smoke tests for image validation.
- Consolidates multi-stage Dockerfile into a simpler builder pattern with updated base image
- Migrates user configuration from
rmgusertomambauseracross all scripts and configurations - Implements smoke tests to validate Docker image functionality for both RMG and ARC components
Reviewed Changes
Copilot reviewed 6 out of 6 changed files in this pull request and generated 6 comments.
Show a summary per file
| File | Description |
|---|---|
| Dockerfile | Complete refactor to single builder stage with micromamba 2.2-ubuntu24.04 base image |
| dockerfiles/entrywrapper.sh | Updated entry script with mambauser paths and improved command handling |
| dockerfiles/docker_tests/test_docker_smoke.py | New smoke tests for validating RMG and ARC functionality in Docker |
| dockerfiles/aliases.sh | Updated path variables from rmguser to mambauser |
| dockerfiles/aliases_print.sh | Updated RMG runner reference from python-jl to python |
| .github/workflows/docker_build.yml | Enhanced CI workflow with smoke testing and improved caching |
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Upgraded RMG from 3.7 to 3.9 Upgraded ARC from 37 to 3.12
Introduces an entrypoint script to allow users to run ARC and RMG commands directly without needing to manually activate environments or specify the full path to the executables. This change also corrects the user home directory to `/home/mambauser` and simplifies the `rmg` alias by using `python` instead of `python-jl`.
Adds smoke tests to verify basic functionality of ARC, Arkane, and RMG-Py within the Docker images. These tests ensure that the core components can be imported and that the command-line interfaces are operational. It also checks basic execution capabilities of ARC/Arkane. This provides a quick way to check the health of the docker images after building.
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Refactors the Docker build workflow to improve build process and smoke test execution. The changes include: - Updates checkout and build-push-action versions. - Introduces named test stage for the main branch. - Adjusts smoke test execution for main and non-main branches using the test stage image. - Streamlines Docker Hub login and push steps for main branch builds.
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Refactor Dockerfile to be updated for RMG-Py 3.9 and ARC 3.12
Refactored scripts for user transition from rmguser to mambauser
Added tests (smoke tests) that are small test to check that the Docker image has built properly with ARC and RMG