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robinzyb / cp2kdata

cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
52 stars 18 forks source link

parse vibrational frequencies from vibrational analysis output #51

Closed robinzyb closed 1 month ago

robinzyb commented 4 months ago
codecov[bot] commented 4 months ago

Codecov Report

Attention: Patch coverage is 52.17391% with 11 lines in your changes missing coverage. Please review.

Project coverage is 41.97%. Comparing base (48a6cc1) to head (784c556). Report is 13 commits behind head on main.

:exclamation: Current head 784c556 differs from pull request most recent head d4d1be3

Please upload reports for the commit d4d1be3 to get more accurate results.

Files Patch % Lines
cp2kdata/block_parser/vibration.py 36.36% 7 Missing :warning:
cp2kdata/output.py 66.66% 4 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #51 +/- ## ========================================== + Coverage 41.91% 41.97% +0.05% ========================================== Files 30 31 +1 Lines 1992 2013 +21 ========================================== + Hits 835 845 +10 - Misses 1157 1168 +11 ```

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