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SMTG-Bham / ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
79 stars 17 forks source link

Develop #77

Closed ireaml closed 1 month ago

coderabbitai[bot] commented 1 month ago

Walkthrough

This update enhances the ShakeNBreak tool with improved documentation, versioning, and error handling. Key changes include a refined CI/CD linting process, updates to the changelog and README with new citations, and enhancements to scripts for better output management. Additionally, a new py.typed file has been added to support type hinting, improving code clarity and safety.

Changes

Files Change Summary
.github/workflows/lint.yml Modified linting commands for better code checks and consistency.
CHANGELOG.rst, README.md Updated changelog for version 3.3.6; added new citations and corrected existing references in README.
docs/*.rst, docs/ShakeNBreak_Example_Workflow.ipynb Updated documentation links to remove version specificity; clarified input types for ShakeNBreak.
setup.py, docs/conf.py Incremented version number to 3.3.6 in setup.py and docs configuration.
shakenbreak/*.py, shakenbreak/*.sh Enhanced error handling, documentation, and script logic improvements for better functionality and clarity.
tests/test_energy_lowering_distortions.py Improved string formatting in tests and added print statements for debugging.
shakenbreak/py.typed Added new file to support type hinting for better code safety.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant CI/CD
    participant Linter
    participant Codebase
    participant Docs

    User->>CI/CD: Trigger build
    CI/CD->>Linter: Run lint checks
    Linter->>Codebase: Check code quality
    Codebase-->>Linter: Return issues
    Linter-->>CI/CD: Provide lint results
    CI/CD-->>User: Notify build status

    User->>Docs: Review documentation updates
    Docs-->>User: Display new references and tools

🐰 In a world of code and care,
A rabbit hops with joyful flair.
With linting, links, and docs so bright,
Our ShakeNBreak tool takes flight!
Improvements made, a happy cheer,
For every change, we hold dear!
🌟🐇

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