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deepmodeling / reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation
https://docs.deepmodeling.com/projects/reacnetgenerator/
GNU Lesser General Public License v3.0
65 stars 39 forks source link

docs: update example of read_species #2238

Closed njzjz closed 4 months ago

njzjz commented 4 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 4 months ago
Walkthrough ## Walkthrough The change in `reacnetgenerator/tools.py` involves updating the key used to access a value in the `n_species` dictionary from `'[H]C([H])([H])[H]'` to `'[H][C]([H])([H])[H]'`. This adjustment ensures that the correct key format is used for accessing the dictionary, potentially fixing a bug or aligning with updated data formats. ## Changes | File | Change Summary | |-------------------------------|-------------------------------------------------------------------------------| | `reacnetgenerator/tools.py` | Updated the key in the `n_species` dictionary from `'[H]C([H])([H])[H]'` to `'[H][C]([H])([H])[H]'`. | ## Sequence Diagram(s) (Beta) The changes are too simple to warrant a sequence diagram.
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 8167e1a1e9968cc7af9444206e1917f2a436d482 and 03f30acf75278e570235de7e30576eaa35163404.
Files selected for processing (1) * reacnetgenerator/tools.py (1 hunks)
Additional comments not posted (1)
reacnetgenerator/tools.py (1)
`39-39`: LGTM! Ensure all references to the old key are updated across the codebase.
Verification successful --- All references to the old key '[H]C([H])([H])[H]' have been successfully updated across the codebase.
Scripts executed The following scripts were executed for the analysis: --- Script: ```shell #!/bin/bash # Description: Verify all references to the old key '[H]C([H])([H])[H]' are updated. # Test: Search for the old key. Expect: No occurrences. rg --type python $'\[H\]C(\[H\])(\[H\])\[H\]' ``` Length of output: 77 --- --- Script: ```shell #!/bin/bash # Description: Verify all references to the old key '[H]C([H])([H])[H]' are updated. # Test: Search for the old key. Expect: No occurrences. rg $'\[H\]C(\[H\])(\[H\])\[H\]' ``` Length of output: 32
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codecov[bot] commented 4 months ago

Codecov Report

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

Project coverage is 95.18%. Comparing base (8167e1a) to head (03f30ac). Report is 12 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #2238 +/- ## ========================================== - Coverage 95.23% 95.18% -0.06% ========================================== Files 18 18 Lines 1449 1432 -17 ========================================== - Hits 1380 1363 -17 Misses 69 69 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

codspeed-hq[bot] commented 4 months ago

CodSpeed Performance Report

Merging #2238 will not alter performance

Comparing njzjz:njzjz-patch-6 (03f30ac) with master (8167e1a)

Summary

✅ 8 untouched benchmarks