Feature request: Add export-keywords capability for interaction energy #14
Description
Feature request: Export keywords in interaction energy
Background
In the context of running interaction energy calculations, the ability to export the keywords used in the calculation would be highly valuable for reproducibility, sharing, and documentation purposes.
Requested Feature
Please implement an export-keywords feature in the interaction energy module which allows users to export all relevant keywords/configurations used for the calculation to a user-friendly output file (such as .txt, .json, or another suitable format).
Requirements
- Add an option or command to export keywords relevant to interaction energy calculations.
- Export format should be easy to read and parse (.txt/.json preferred).
- Ensure that both default and user-defined keywords are included in the export.
- The feature should be accessible programmatically (and, if appropriate, from the CLI if one exists).
Benefits
- Improves reproducibility of calculations.
- Provides users with convenient documentation of calculation settings.
- Eases debugging and sharing of computational workflows.
Please let us know if you need additional details or clarification. Thanks!