Orca support

[hl2500]

Added support for ORCA single point energy files

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (18a0ed5) 82.81% compared to head (ff29a85) 82.99%.
Report is 11 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #597      +/-   ##
==========================================
+ Coverage   82.81%   82.99%   +0.18%     
==========================================
  Files          73       78       +5     
  Lines        6580     6834     +254     
==========================================
+ Hits         5449     5672     +223     
- Misses       1131     1162      +31     

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[njzjz]

@CodiumAI-Agent /review --pr_reviewer.inline_code_comments=true

[CodiumAI-Agent]

PR Analysis

(review updated until commit ff29a85)

• 🎯 Main theme: Adding support for ORCA single point energy files
• 📝 PR summary: This PR introduces support for ORCA single point energy files in the project. It includes the implementation of a new ORCA plugin, a function to read ORCA output, and relevant unit tests.
• 📌 Type of PR: Enhancement
• 🧪 Relevant tests added: Yes
• ⏱️ Estimated effort to review [1-5]: 3, because the PR includes new functionalities and tests, which require a good understanding of the project and the ORCA files to review properly.
• 🔒 Security concerns: No security concerns found

PR Feedback

💡 General suggestions: The PR is well-structured and includes relevant tests for the new functionality. However, it would be beneficial to include more comments in the code to explain the logic and the purpose of the functions, especially for those unfamiliar with ORCA files.

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[CodiumAI-Agent]

Persistent review updated to latest commit ff29a85

[njzjz]

Looks good to me

[wanghan-iapcm]

@njzjz shall we remove the supported format table from the README and relies only on the automated format doc?

[njzjz]

@njzjz shall we remove the supported format table from the README and relies only on the automated format doc?

I agree. Indeed, we also need to merge other parts.