
Klara Bonneau enhanced the ClementiGroup/mlcg repository by delivering comprehensive documentation and repository hygiene improvements. She clarified the coordinate data format and its relationship to simulation parameters in the README, supporting both multi-molecule and single-molecule workflows. Using Markdown and YAML, she ensured that onboarding and reproducibility were improved by correcting the input YAML file path in a Jupyter notebook example. Klara also updated the .gitignore to exclude new model and configuration files, reducing repository clutter and preventing accidental commits. Her work focused on documentation, configuration management, and code refactoring, laying a solid foundation for future development and contributions.

In March 2025, delivered essential documentation and minor repository hygiene improvements for ClementiGroup/mlcg. Key updates include detailed documentation of coordinate data format and its relation to simulation parameters in the README for both multi-molecule and single-molecule workflows; corrected the input YAML file path in a Jupyter notebook example to ensure reproducible runs; and updated the .gitignore to exclude newly added model and configuration files to prevent accidental commits. These changes improve onboarding, reproducibility, and contribution hygiene, setting the stage for upcoming features.
In March 2025, delivered essential documentation and minor repository hygiene improvements for ClementiGroup/mlcg. Key updates include detailed documentation of coordinate data format and its relation to simulation parameters in the README for both multi-molecule and single-molecule workflows; corrected the input YAML file path in a Jupyter notebook example to ensure reproducible runs; and updated the .gitignore to exclude newly added model and configuration files to prevent accidental commits. These changes improve onboarding, reproducibility, and contribution hygiene, setting the stage for upcoming features.
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