Fix NaN's #27
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Fix NaN's #27
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marvinfriede
commented
Jul 25, 2023
marvinfriede
commented
- rename typing to _typing (to avoid shadowed imports)
- fix triples mask (now masks out everything with at least two identical indices)
- add more masks to avoid NaN's for single precision (caused by exponentiation of already large numbers)
Codecov Report
@@ Coverage Diff @@
## main #27 +/- ##
==========================================
+ Coverage 98.58% 98.61% +0.03%
==========================================
Files 18 18
Lines 354 362 +8
Branches 41 42 +1
==========================================
+ Hits 349 357 +8
Misses 4 4
Partials 1 1
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marvinfriede
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to grimme-lab/dxtb
that referenced
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Jul 26, 2023
Reverts #138 - breaks tests due to adding the extra sample to the whole sample list - problem stems from external dependency `tad_dftd3` and is fixed in dftd3/tad-dftd3#27 - fixed with `tad_dftd3` 0.1.4 (pinned)
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