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deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
189 stars 128 forks source link

Orca support #597

Closed hl2500 closed 5 months ago

hl2500 commented 5 months ago

Added support for ORCA single point energy files

codecov[bot] commented 5 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

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 ```diff @@ 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 commented 5 months ago

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

CodiumAI-Agent commented 5 months ago

PR Analysis

(review updated until commit https://github.com/deepmodeling/dpdata/commit/ff29a85c1f7590a278978927a54392c6cb2efc14)

💡 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 commented 5 months ago

Persistent review updated to latest commit https://github.com/deepmodeling/dpdata/commit/ff29a85c1f7590a278978927a54392c6cb2efc14

wanghan-iapcm commented 5 months ago

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

njzjz commented 5 months ago

@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.