RMG Installation Update #820
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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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Updates the installation script to support installing RMG-Py either from a package or from source. Changes the default installation mode to install RMG-Py, RMG database, and Arkane from a conda package into the `rmg_env` environment. Simplifies installation and environment management for users, ensuring a consistent and easily reproducible setup. The script now supports installing RMG-Py from source, offering flexibility for developers and advanced users who need to modify the code. When installing from source, the script clones the RMG-Py and RMG-database repositories and creates or updates the `rmg_env` environment based on the `environment.yml` file in the RMG-Py directory. It also compiles RMG-Py and updates the shell PATH to include the RMG-Py directory. The script now installs RMS (Reaction Mechanism Simulator) using the conda package manager instead of pip, which is the recommended approach. The documentation is updated to reflect the new installation instructions.
Adds a function to robustly determine the RMG database path, considering both source and packaged layouts. This ensures that the software can correctly locate necessary database files regardless of the installation method. It also adds flexibility for cases where `RMG_DB_PATH` is not explicitly set. Updates code to use this new function when accessing files within the RMG database to ensure files can always be located whether ARC or RMG files are used.
Enables users to specify the RMG environment name and database path. This makes it easier to use different RMG installations and databases. The environment variables RMG_ENV_NAME and RMG_DB_PATH are now respected.
Enhances the logic for locating the RMG database and the RMG-Py installation. This change expands the search paths for RMG, including standard locations used by conda and mamba, and environment variables, ensuring a more robust and reliable installation process. It also correctly identifies database locations within these environments.
Ensures Arkane and related scripts correctly utilize the RMG_DB_PATH environment variable to locate the RMG database. Adds flexibility by allowing RMG_ENV_NAME to be specified, defaulting to 'rmg_env' if not provided. This ensures that Arkane calculations and tests can locate necessary data files.
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Removes redundant RMG-Py and RMG-database checkouts and caching from CI and documentation build workflows. This change simplifies the setup by utilizing micromamba to manage the RMG environment, ensuring consistent and efficient installation of necessary dependencies. It now directly installs RMG via `conda` and sets the correct path for the RMG database.
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