ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 22 forks source link

Gaussian Troubleshooting Cleanup #764

Closed calvinp0 closed 2 months ago

calvinp0 commented 3 months ago

Cleaned up a couple of issue with the Gaussian Troubleshooting and added some additional tests for the Troubleshooting Also added new trsh methods

codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 86.46288% with 31 lines in your changes missing coverage. Please review.

Project coverage is 74.09%. Comparing base (9e5c210) to head (a8ecf99). Report is 6 commits behind head on main.

Files with missing lines Patch % Lines
arc/job/trsh.py 76.72% 19 Missing and 8 partials :warning:
arc/job/adapters/gaussian_test.py 91.66% 0 Missing and 3 partials :warning:
arc/job/adapters/gaussian.py 93.33% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #764 +/- ## ========================================== + Coverage 73.97% 74.09% +0.12% ========================================== Files 101 101 Lines 27804 28007 +203 Branches 5825 5860 +35 ========================================== + Hits 20568 20752 +184 - Misses 5774 5786 +12 - Partials 1462 1469 +7 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/764/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/764/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `74.09% <86.46%> (+0.12%)` | :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.

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