Extension of Lobster schema and additional tests #272
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Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #272 +/- ##
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+ Coverage 79.39% 79.45% +0.06%
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Files 78 78
Lines 7686 7690 +4
Branches 987 987
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+ Hits 6102 6110 +8
- Misses 1290 1291 +1
+ Partials 294 289 -5
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I removed some files from the test data that were not needed. I hope this is fine to merge now. I will vanish into the weekend now. |
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Thanks @JaGeo! |
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Thanks! We will use it for data generation in the next weeks and again check it in detail. Unfortunately, it takes a bit of time to make sure the workflows, computational settings, and schemas are of very good quality and work for every use-case. |
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Summary
This extends the Lobster schema in such a way, that always all bonds and all cation-anion bonds will be included in the automatic analysis of the COHPs. Furthermore, re-plotting should now be much easier than before as I save Cohps.
I have also included more tests for the schema. In this way, I also found another error in the implementation. There was an error in the (refactored) detection of the StrongestBonds. I should have written better tests in the first place.