duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Allow configurable ORCA output extensions #323

Closed t-young31 closed 9 months ago

t-young31 commented 9 months ago

Resolves https://github.com/duartegroup/autodE/discussions/322


Checklist

codecov[bot] commented 9 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 97.44%. Comparing base (7bf8214) to head (61b5a62).

:exclamation: Current head 61b5a62 differs from pull request most recent head e9f339d. Consider uploading reports for the commit e9f339d to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## v1.4.2 #323 +/- ## ======================================= Coverage 97.44% 97.44% ======================================= Files 209 209 Lines 23746 23747 +1 ======================================= + Hits 23140 23141 +1 Misses 606 606 ``` | [Flag](https://app.codecov.io/gh/duartegroup/autodE/pull/323/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/duartegroup/autodE/pull/323/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | `97.44% <100.00%> (+<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=duartegroup#carryforward-flags-in-the-pull-request-comment) to find out more.

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.