Add cutoff args to batch structure graphs featurizer

JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

https://jageo.github.io/LobsterPy/

BSD 3-Clause "New" or "Revised" License

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Add cutoff args to batch structure graphs featurizer #245

Closed naik-aakash closed 6 months ago

naik-aakash commented 6 months ago

Closes #228 and #243

codecov[bot] commented 6 months ago

Codecov Report

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

Project coverage is 97.70%. Comparing base (6916d28) to head (b6678dc).

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #245 +/- ## ======================================= Coverage 97.70% 97.70% ======================================= Files 12 12 Lines 2698 2701 +3 ======================================= + Hits 2636 2639 +3 Misses 62 62 ```

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naik-aakash commented 6 months ago

Hi @JaGeo, I cannot pin point the issue with codecov yet. It seems both times number of lines missing in modules are reported same . But sometimes total number of lines missing are returned 67 instead of 62 . Maybe need bit more time to check in detail.

When codecov passes

When codecov reports as failed

Nevertheless, this PR could be merged 😃

naik-aakash commented 6 months ago

@JaGeo , I see, seems layouts_dicts.py seems to be the issue. Any idea why this happens?

JaGeo commented 6 months ago

No, idea, sorry!