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Pull request overview
This PR updates the RMG installation process from a developer source-based installation to a packaged conda-based installation, simplifying the setup and maintenance of RMG dependencies for ARC.
Changes:
- Switched from source-based RMG installation to packaged RMG (version 3.3.0) via conda
- Updated Arkane invocation from legacy script path to modern module syntax (
python -m arkane) - Enhanced RMG database discovery to support conda package installation locations
Reviewed changes
Copilot reviewed 8 out of 9 changed files in this pull request and generated 3 comments.
Show a summary per file
| File | Description |
|---|---|
| docs/source/installation.rst | Updated documentation to reflect new packaged RMG installation method |
| devtools/install_rmg.sh | Refactored installer to support both package and source modes, with package as default |
| arc/statmech/arkane.py | Removed RMG_PATH dependency, updated Arkane invocation to use module syntax, added RMG_ENV_NAME support |
| arc/settings/settings.py | Added RMG_ENV_NAME setting and add_rmg_db_candidates function to discover packaged RMG database |
| arc/processor.py | Updated to use configurable RMG_ENV_NAME instead of hardcoded environment name |
| .gitignore | Added AGENTS.md to ignore list |
| .github/workflows/update-cache.yml | Removed RMG-Py and RMG-database cache steps (no longer needed for packaged install) |
| .github/workflows/gh-pages.yml | Replaced source RMG checkout with packaged RMG installation |
| .github/workflows/ci.yml | Removed source RMG installation steps (handled by make install-ci) |
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Pull request overview
Copilot reviewed 11 out of 12 changed files in this pull request and generated no new comments.
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alongd
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Jan 24, 2026
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Thanks, looks good! I added some minor questions
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| - Install the packaged RMG release (RMG-Py + RMG-database + Arkane) into a dedicated environment:: | ||
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| mamba create -n rmg_env -c rmg -c conda-forge python=3.9 conda-forge::numpy>=1.10.0,<2 \ |
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We need users to run this? Maybe wrap it in a Make command?
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I now provided the different ways they can install - so with Make they can do it (recommended) or do it manually
Introduces an installation script for RMG, offering a simplified method for users to install RMG and its dependencies, including the database and Arkane. The script provides flexibility, allowing users to install from source or use a packaged release. Also streamlines environment management and ensures proper configuration of paths.
Enhances the robustness of finding the RMG installation and database by: - Expanding the search paths for executables to include micromamba and other conda environments. - Adds more RMG database paths under share and site-packages locations. - Utilizing environment variables like MAMBA_ROOT_PREFIX, CONDA_PREFIX, CONDA_EXE, and CONDA_ENVS_PATH to locate RMG environments. - Normalizing the usage of RMG database environment variables. These improvements ensure that ARC can reliably locate RMG and its database in various installation configurations.
Introduces a function to handle RMG-database paths in both source and packaged layouts. This ensures that ARC can locate necessary files regardless of the RMG-database installation type. Updates the scripts to accept RMG environment name and RMG_DB_PATH from settings. Also updates the scripts to correctly set RMG_DB_PATH and RMG_DATABASE variables for RMG to use.
Switches to using micromamba to manage the RMG installation within the CI and documentation build workflows. This streamlines the setup process and ensures a consistent environment for running tests and generating documentation. Removes the separate checkout and caching steps for RMG-Py and RMG-database, as micromamba handles the environment and package dependencies. Updates the documentation build process to correctly set the RMG database path using the micromamba environment.
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