ENH: Add two new fields to CP2K MO named tuple #298
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The occupation numbers and orbital indices.
Codecov Report
@@ Coverage Diff @@
## master #298 +/- ##
==========================================
- Coverage 84.45% 84.35% -0.10%
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Files 60 60
Lines 2431 2448 +17
Branches 414 416 +2
==========================================
+ Hits 2053 2065 +12
- Misses 282 287 +5
Partials 96 96
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Add the MO index and occupation numbers to the CP2K orbital output.