codecov[bot]
commented
1 year ago Codecov Report
Attention: 71 lines in your changes are missing coverage. Please review.
Comparison is base (
7f5190d) 73.54% compared to head (d8420a7) 73.67%.:exclamation: Current head d8420a7 differs from pull request most recent head 66dc921. Consider uploading reports for the commit 66dc921 to get more accurate results
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #670 +/- ## ========================================== + Coverage 73.54% 73.67% +0.13% ========================================== Files 99 99 Lines 26620 26866 +246 Branches 5545 5593 +48 ========================================== + Hits 19578 19794 +216 - Misses 5672 5679 +7 - Partials 1370 1393 +23 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/670/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/670/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `73.67% <76.94%> (+0.13%)` | :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=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 current version of ARC cannot fully troubleshoot Gaussian due to lack of combination troubleshooting. This PR attempts to rectify this issue.
For example, if a job receives a first error of L401/301, and so we remove the chkfile by changing
guess=readtoguess=mixbut then it its next failed run it gives another error where we need to addscf=(nosymm), then this modification will create aninput.gjffile that uses BOTH troubleshooting methods.