codecov[bot]
commented
7 months ago Codecov Report
Attention: Patch coverage is 14.92537% with 57 lines in your changes are missing coverage. Please review.
Project coverage is 73.68%. Comparing base (
be1f6c8) to head (efab850).
| Files | Patch % | Lines |
|---|---|---|
| arc/species/conformers.py | 13.04% | 39 Missing and 1 partial :warning: |
| arc/main.py | 6.66% | 12 Missing and 2 partials :warning: |
| arc/scheduler.py | 50.00% | 2 Missing and 1 partial :warning: |
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #737 +/- ## ========================================== - Coverage 73.82% 73.68% -0.14% ========================================== Files 99 99 Lines 27346 27406 +60 Branches 5717 5727 +10 ========================================== + Hits 20187 20195 +8 - Misses 5733 5782 +49 - Partials 1426 1429 +3 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/737/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/737/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `73.68% <14.92%> (-0.14%)` | :arrow_down: | 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=ReactionMechanismGenerator#carryforward-flags-in-the-pull-request-comment) to find out more.:umbrella: View full report in Codecov by Sentry.
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The new added level of theory and other features allow us to find conformers considering solvation effect. It includes opening a subprocess to run multi_species opt job with solvent over the conformers from the RDkit conformers (without solvent), followed by designated post processes.