codecov[bot]
commented
7 months ago Codecov Report
Attention: Patch coverage is 85.71429% with 8 lines in your changes are missing coverage. Please review.
Project coverage is 90.35%. Comparing base (
f329d9d) to head (2f415ce).
| Files | Patch % | Lines |
|---|---|---|
| pymatgen/analysis/defects/supercells.py | 90.00% | 1 Missing and 3 partials :warning: |
| pymatgen/analysis/defects/thermo.py | 60.00% | 4 Missing :warning: |
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #171 +/- ## ========================================== - Coverage 90.67% 90.35% -0.32% ========================================== Files 11 11 Lines 2070 2116 +46 Branches 400 407 +7 ========================================== + Hits 1877 1912 +35 - Misses 106 117 +11 Partials 87 87 ```:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
Get Supercell LOCPOT from unit cell
pyrhofor grid transformationsget_matched_structure_mappingto use thesm.get_transformation(s1, s2)APIget_closest_sc_matfunction which will give a best guess for the bulk SC that maches the defect SC based on the bulk UC structure.get_sc_locpotwhich returns a bulk SC locpot that matches some desired defect SC data.