Fixes for chargedensity insertion and DefectEntry #103
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jmmshn
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Codecov ReportBase: 91.02% // Head: 91.23% // Increases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## main #103 +/- ##
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+ Coverage 91.02% 91.23% +0.21%
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Files 11 11
Lines 1771 1769 -2
Branches 311 310 -1
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+ Hits 1612 1614 +2
+ Misses 90 88 -2
+ Partials 69 67 -2
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Charge Density Intersitial Finding
Current implementation error if there is only one local minimum since the distanace matrix cannot be constructed for clustering.
You can skip the clustering code if you don't have more than one local minimum.
Defect Entry
Originally the
FormationEnergyDiagramis defined by a set ofDefectEntrys and onebulk_entry.In a messier database the workflow might require you to stich together different defect/bulk pairs.
Aso since the energtrices of each charge state is solely determined by the a defect/bulk entry pair it makes more sense to keep them together for posterity.