Continuous Integration

MolSysMT relies on GitHub Actions to ensure code quality, test integrity, and documentation freshness on every change.

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1. Workflow Architecture

• Pull Request Checks: Fast validation tier running on Ubuntu with Python 3.13, verifying formatting with Ruff, unit tests, and documentation build.

• Scheduled Weekly Matrix: Full compatibility matrix testing Python 3.11 through 3.13 across Linux and macOS arm64 environments. Intel-based macOS is outside the supported matrix.

• Scientific Truth Verification: Runs tests/scientific_truth/ as an early gate with external engines (MDTraj, MDAnalysis, OpenMM) installed to verify algorithm correctness.

• Documentation Deployment: Documentation is automatically built and deployed to GitHub Pages upon merging into main.

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2. CI Control Flags

• To skip CI runs on documentation-only commits, include [skip ci] in your Git commit message.