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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
65 stars 10 forks source link

Add example for challenging SCF convergence #173

Closed marvinfriede closed 1 month ago

codecov[bot] commented 1 month ago

Codecov Report

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

Project coverage is 82.72%. Comparing base (9c4af05) to head (44053a7). Report is 1 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #173 +/- ## ======================================= Coverage 82.72% 82.72% ======================================= Files 195 195 Lines 9717 9717 Branches 1473 1473 ======================================= Hits 8038 8038 Misses 1328 1328 Partials 351 351 ``` | [Flag](https://app.codecov.io/gh/grimme-lab/dxtb/pull/173/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=grimme-lab) | Coverage Δ | | |---|---|---| | [](https://app.codecov.io/gh/grimme-lab/dxtb/pull/173/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=grimme-lab) | `82.72% <ø> (?)` | | 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=grimme-lab#carryforward-flags-in-the-pull-request-comment) to find out more.

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