duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
161 stars 49 forks source link

More comprehensive primitive generation #314

Closed shoubhikraj closed 6 months ago

shoubhikraj commented 6 months ago

Partial fix for #312, #261 and #313.


Checklist

codecov[bot] commented 6 months ago

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (3199ba5) 97.37% compared to head (f8187e8) 97.41%.

Files Patch % Lines
autode/opt/coordinates/internals.py 97.53% 4 Missing :warning:
autode/opt/coordinates/primitives.py 98.52% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## v1.4.2 #314 +/- ## ========================================== + Coverage 97.37% 97.41% +0.03% ========================================== Files 208 208 Lines 23451 23728 +277 ========================================== + Hits 22836 23115 +279 + Misses 615 613 -2 ``` | [Flag](https://app.codecov.io/gh/duartegroup/autodE/pull/314/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/314/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | `97.41% <98.70%> (+0.03%)` | :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.

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