Fractional bond orders #237
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Codecov Report
@@ Coverage Diff @@
## master #237 +/- ##
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+ Coverage 95.07% 95.11% +0.04%
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Files 72 72
Lines 7371 7373 +2
Branches 985 985
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+ Hits 7008 7013 +5
+ Misses 175 173 -2
+ Partials 188 187 -1
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I tried to use this, but the API in this PR is rather inconvenient from the user perspective. Splitting up the bond information over two arrays would result in a much more intuitive API. |
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Fixes #222
@wilhadams This fixes the mismatch with QCSchema. I'm still putting all information in one array. This way we do not need to have attribute validators comparing the lengths of the arrays.
@evohringer I recall we initially discussed the bond attribute this with you. Would the current implementation work for your purposes?