codecov-commenter
commented
8 months ago Codecov Report
Attention: 8 lines in your changes are missing coverage. Please review.
Comparison is base (
ce9e368) 35.41% compared to head (adf7490) 36.51%.
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Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #72 +/- ## ========================================== + Coverage 35.41% 36.51% +1.10% ========================================== Files 30 31 +1 Lines 3561 3618 +57 Branches 911 924 +13 ========================================== + Hits 1261 1321 +60 + Misses 2231 2228 -3 Partials 69 69 ``` | [Files](https://app.codecov.io/gh/xiaoruiDong/RDMC/pull/72?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Xiaorui+Dong) | Coverage Δ | | |---|---|---| | [rdmc/fix.py](https://app.codecov.io/gh/xiaoruiDong/RDMC/pull/72?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Xiaorui+Dong#diff-cmRtYy9maXgucHk=) | `85.96% <85.96%> (ø)` | | ... and [2 files with indirect coverage changes](https://app.codecov.io/gh/xiaoruiDong/RDMC/pull/72/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Xiaorui+Dong):umbrella: View full report in Codecov by Sentry.
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A new
fixmodule is added to RDMC in this PR. This PR can be regarded as an improvement over PR #33 and #36.In general, the fixes are intended for fixing molecules that are perceived by XYZ (or potentially generated by some templates) using the "openbabel" backend and "jensen" backend. The issue mentioned in PR #33 is one example.
Unit tests have also been added to cover a few cases.