grimme-lab / dxtb

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

Fix batched charges #180

Closed marvinfriede closed 2 weeks ago

codecov[bot] commented 2 weeks ago

Codecov Report

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

Project coverage is 82.74%. Comparing base (a1e87b0) to head (d8790c3). Report is 3 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #180 +/- ## ========================================== + Coverage 82.72% 82.74% +0.02% ========================================== Files 195 196 +1 Lines 9717 9732 +15 Branches 1473 1102 -371 ========================================== + Hits 8038 8053 +15 Misses 1328 1328 Partials 351 351 ``` | [Flag](https://app.codecov.io/gh/grimme-lab/dxtb/pull/180/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/180/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=grimme-lab) | `?` | | 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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