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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

remove the dependency of property num_atoms on the cube file content #65

Closed robinzyb closed 1 month ago

robinzyb commented 1 month ago

remove the dependency of property num_atoms on the cube file content. When writing a new cube file, the num_atoms property is obtained from self.stc which is ase Atoms object.

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 73.52941% with 9 lines in your changes missing coverage. Please review.

Project coverage is 43.60%. Comparing base (221ecdc) to head (5e512e3). Report is 20 commits behind head on main.

Files Patch % Lines
cp2kdata/cube/cube.py 73.52% 9 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #65 +/- ## ========================================== + Coverage 43.56% 43.60% +0.04% ========================================== Files 32 32 Lines 1988 2002 +14 ========================================== + Hits 866 873 +7 - Misses 1122 1129 +7 ```

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