WMD-group / SMACT

Python package to aid materials design and informatics
https://smact.readthedocs.io
MIT License
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Add in a threshold to eliminate species pairs not present in the lambda table #249

Closed AntObi closed 4 months ago

AntObi commented 4 months ago

Description

This PR fixes the issue with Doper where if two species are not observed to have a similarity indices, then they are assigned a default probability by the underlying CationMutator instance. This results in doping suggestions which are likely to be unfeasible. The fix works by getting that threshold probability value and eliminating possible dopant predictions below that threshold.

Type of change

Reviewers

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Checklist:

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 73.36%. Comparing base (2e2c720) to head (1971ac5). Report is 115 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #249 +/- ## ========================================== + Coverage 73.29% 73.36% +0.06% ========================================== Files 24 24 Lines 1996 2001 +5 ========================================== + Hits 1463 1468 +5 Misses 533 533 ```

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