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Modernize docker files - #40
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- standardize ARG declarations and improve readability - Update environment dependencies from 'openmp' to 'libgomp' in env.yaml and runtime_env.yaml files for both NAMD and GROMACS; allows building on arm64 - only include runtime_env.yaml in final image (and not the whole build folder) - Enhance file permissions during COPY commands for better security practices. - Added # syntax=docker/dockerfile:1 at the top of each file, so BuildKit uses the current Dockerfile syntax. - updated docker/login GH action to v4 - removed commented out lines (related to qemu) - removed unused fix_rpm script - removed unused CentOS rpm repos directory and files - removed unused docker/namd/TMP.Dockerfile (alpine) Assisted-by: Claude Opus 5.5 [cursor]
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- fix #12 - consistent labels tags: main and short-sha (instead of overwriting the only image), version is now "dev" instead of the misleading Ubuntu release; - include accurate license info in labels - renamed branch labels (using namespaced form); added note to README that this changed - properly handle labeling of the NAMD image
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amruthesht
November 6, 2026 16:32
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@amruthesht does the labeling scheme affect how we use the images in the imdclient tests? |
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Just looked through imdclient and I don't think that this PR will break docker use there. Unless anyone has any concerns, I'll merge this PR soon. |
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Having containers with SHA labels may increase the storage use of our contained registry. Apparently, the storage limit is "10 GB per layer" https://docs.github.com/en/packages/working-with-a-github-packages-registry/working-with-the-container-registry#troubleshooting Maybe look into a clean-up action such as https://github.com/marketplace/actions/ghcr-cleaner |
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See #42 regarding cleanup |
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