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… documentation and additional fields
…rs structs, including methods for loading from TOML
…ants, clarifying usage and significance
…tions, detailing parameters and return values
…tical utilities and physical constants
…ng parameters and their significance
…or convergence checks
…ods, detailing parameters and usage examples
…onents and their usage
…e examples and details on default parameters
…er package discovery
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Pull Request Overview
This PR finalizes the cheq library for publication by adding comprehensive RustDoc documentation, a detailed README, and enhanced Cargo.toml metadata. The changes improve discoverability, usability, and maintainability without altering the core functionality.
- Added thorough API documentation with examples and explanations for all public modules, functions, structs, and traits
- Created a README with project overview, quickstart guide, and resource links
- Enriched Cargo.toml with keywords, categories, and readme metadata for better crates.io presentation
Reviewed Changes
Copilot reviewed 11 out of 11 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| src/types.rs | Added comprehensive documentation for AtomView trait, Atom struct, and CalculationResult |
| src/solver/options.rs | Documented SolverOptions struct and its configuration parameters |
| src/solver/mod.rs | Added module-level documentation and re-export comments |
| src/solver/implementation.rs | Documented QEqSolver with detailed examples, added inline comments for clarity, and fixed a bug in the convergence tracking |
| src/params.rs | Documented parameter loading, deserialization, and helper functions |
| src/math/shielding.rs | Added comprehensive documentation for screening calculations and Gaussian orbital functions |
| src/math/mod.rs | Documented the math module structure |
| src/math/constants.rs | Documented physical constants with their meanings and values |
| src/lib.rs | Added crate-level documentation with quickstart example and organized public API re-exports |
| README.md | Created comprehensive project documentation with usage examples |
| Cargo.toml | Added keywords, categories, and readme metadata for publication |
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TKanX
deleted the
feature/9-finalize-api-implement-rustdoc-and-add-architectural-documentation
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Summary:
Completes the initial development of the
cheqlibrary by adding comprehensive API documentation, a detailedREADME.md, and rich metadata toCargo.toml. Every public-facing function, struct, and module now includes thorough RustDoc comments explaining its purpose, usage, and physical significance. The newREADME.mdprovides a project overview, a quickstart guide, and links to key resources. These changes significantly improve the library's usability, discoverability, and maintainability, preparing it for its initial release.Changes:
Added Comprehensive API Documentation (RustDoc):
solver,params,types, etc.) and their components.Created a Detailed
README.md:README.mdto serve as the project's landing page.Enriched
Cargo.tomlwith Publish-Ready Metadata:keywords(e.g., "chemistry", "qeq", "molecular-dynamics") to improve discoverability on crates.io.categories("science", "simulation") for project classification.README.mdfile to ensure it is displayed on the crate's homepage.Finalized Module-Level Documentation: