codecov[bot]
commented
9 months ago Codecov Report
Attention: 5 lines in your changes are missing coverage. Please review.
Comparison is base (
ccfcf80) 79.97% compared to head (9db58a5) 79.98%.
Additional details and impacted files
```diff @@ Coverage Diff @@ ## master #525 +/- ## ========================================== + Coverage 79.97% 79.98% +0.01% ========================================== Files 27 27 Lines 3830 3832 +2 ========================================== + Hits 3063 3065 +2 Misses 767 767 ``` | [Flag](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab) | Coverage Δ | | |---|---|---| | [python-3.10](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab) | `79.98% <37.50%> (+0.01%)` | :arrow_up: | | [python-3.8](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab) | `80.02% <37.50%> (+0.01%)` | :arrow_up: | | [python-3.9](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab) | `80.02% <37.50%> (+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=aiidalab#carryforward-flags-in-the-pull-request-comment) to find out more. | [Files](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab) | Coverage Δ | | |---|---|---| | [aiidalab\_widgets\_base/structures.py](https://app.codecov.io/gh/aiidalab/aiidalab-widgets-base/pull/525?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=aiidalab#diff-YWlpZGFsYWJfd2lkZ2V0c19iYXNlL3N0cnVjdHVyZXMucHk=) | `78.06% <37.50%> (+0.06%)` | :arrow_up: |:umbrella: View full report in Codecov by Sentry.
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The wisdom seems to be that MMFF94 should be generally better than UFF. I've been using it for some time and did not notice major issues, I am proposing to use it as a default, with UFF as fallback.
TODO: This is a Draft. I still need to add error handling and tests.