Check neighbour set #1321
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Check neighbour set #1321
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Is on top of #1319 |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1321 +/- ##
==========================================
- Coverage 70.63% 70.63% -0.01%
==========================================
Files 230 230
Lines 43943 43946 +3
==========================================
+ Hits 31041 31043 +2
- Misses 12902 12903 +1 ☔ View full report in Codecov by Sentry. |
Also adds a variable to the main type to prevent DFTB+ updating the neighbourlist if it has been set externally.
Note, testers for this API setter don't pass these tests.
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Tests the setNeighbour data when a debug build. Existing testers for this function provide a non-compliant neighbour list and associated data.