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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
71 stars 11 forks source link

Make `libcint` interface optional #166

Closed marvinfriede closed 2 months ago

codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 80.00000% with 27 lines in your changes missing coverage. Please review.

Project coverage is 82.69%. Comparing base (4562481) to head (35d5fc2). Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
src/dxtb/_src/calculators/types/abc.py 85.18% 12 Missing :warning:
src/dxtb/_src/calculators/config/integral.py 60.00% 4 Missing and 2 partials :warning:
src/dxtb/_src/exlibs/available.py 62.50% 6 Missing :warning:
src/dxtb/_src/integral/wrappers.py 66.66% 1 Missing and 1 partial :warning:
src/dxtb/_src/calculators/types/autograd.py 87.50% 0 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #166 +/- ## ========================================== + Coverage 82.14% 82.69% +0.54% ========================================== Files 194 195 +1 Lines 9628 9706 +78 Branches 1460 1465 +5 ========================================== + Hits 7909 8026 +117 + Misses 1358 1329 -29 + Partials 361 351 -10 ```

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