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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #792 +/- ##
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Coverage 74.49% 74.49%
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Files 103 103
Lines 28121 28121
Branches 5829 5771 -58
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+ Hits 20948 20950 +2
+ Misses 5681 5680 -1
+ Partials 1492 1491 -1
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Looks good. Please squash the commits that fix one another. Also one small comment by copilot |
Migrates to a multi-stage Dockerfile to reduce image size by separating the build environment from the runtime environment. This approach optimizes the final image by only including necessary components, improving efficiency and security. Includes ARC installation by copying from a prior build stage. Also includes adding aliases and entrypoint, and sets permissions.
Consolidates alias definitions into a dedicated script for better organization. Replaces the previous `alias_print.sh` with a new version that is more readable and uses environment variables for paths. Simplifies the entrypoint script to handle interactive and non-interactive modes more cleanly, including direct execution of `rmg` and `arc` commands with environment activation. The removal of the CONTAINER_MODE check and the permission adjustment logic streamlines the startup process.
Better separate packages for readability. Tighten versions of packages. Removed Anaconda from channel list
Adds libgfortran as a dependency to ensure compatibility and prevent potential issues related to Fortran libraries when using the xtb package.
Improves caching efficiency in CI/CD workflows by updating cache keys and using specific commit SHA for RMG-Py. This ensures that the correct version of RMG-Py is used and avoids unnecessary checkouts, optimizing build times. It also updates conda setup and caching. Also switches to actions/checkout@v4 for improved performance.
alongd
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Jul 28, 2025
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Thanks! I hope that molecule's rebase will not be too bad...
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Dockerfile updated to be multistage build in order to reduce size. Also, specified the checkout of RMG-Py in order to keep it at 3.7.
Updated entrywrapper/aliases and the environment.yml