codecov[bot]
commented
2 months ago Codecov Report
All modified and coverable lines are covered by tests :white_check_mark:
Project coverage is 37.41%. Comparing base (
ce8e7d5) to head (923c030). Report is 30 commits behind head on main.
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #260 +/- ## ========================================== + Coverage 37.40% 37.41% +0.01% ========================================== Files 89 89 Lines 29826 29827 +1 ========================================== + Hits 11155 11159 +4 + Misses 18671 18668 -3 ``` | [Flag](https://app.codecov.io/gh/hjkgrp/molSimplify/pull/260/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hjkgrp) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/hjkgrp/molSimplify/pull/260/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hjkgrp) | `37.41% <100.00%> (+0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hjkgrp#carryforward-flags-in-the-pull-request-comment) to find out more.:umbrella: View full report in Codecov by Sentry.
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When switching default behavior of geometry classification and related functions from oct=True to oct=False, the following test cases break:
Upon inspection, these test cases involve comparison between two structures, one of which has coordinating atoms which have moved slightly away from metal center and are no longer recognized as coordinating unless oct=True. Fixed this by translating the coordinating atoms and ligands to be slightly closer to the metal center so they are still recognized as being coordinated (without requiring oct=True), and normal test case behavior is preserved.