Merge remote-tracking branch 'origin/main'

SMTG-Bham · Jun 6, 2022 · ca202a5 · ca202a5
2 parents 4c3556c + d5863f4
commit ca202a5
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Showing 2 changed files with 9 additions and 2 deletions.
diff --git a/.github/workflows/build_and_test.yml b/.github/workflows/build_and_test.yml
@@ -39,4 +39,7 @@ jobs:
           pip install -e .[tests]
 
       - name: Test
-        run: pytest
+        run:  |
+          pytest
+          pytest tests/test_shakenbreak.py --mpl  # test output plots
+        
diff --git a/defect_finder/BDM.py b/defect_finder/BDM.py
@@ -72,9 +72,13 @@ def calc_number_electrons(
         substituting_specie = str(defect_dict['site_specie'])
         site_specie = 'Vac' # Consider an interstitial as the interstitial atom substituting a vacant position
 
-    elif defect_dict['defect_type'] in ['antisite', 'substitution']:
+    elif defect_dict['defect_type'] == 'antisite':
         site_specie = str(defect_dict['site_specie'])
         substituting_specie = defect_dict['substituting_specie']
+
+    elif defect_dict['defect_type'] == 'substitution':
+        site_specie = str(defect_dict['site_specie'])
+        substituting_specie = defect_dict['substitution_specie']
 
     num_electrons = - ( oxidation_states[substituting_specie] - oxidation_states[site_specie] ) 
     # print( f"Number of missing/extra electrons of defect {defect['name']}: ", num_electrons )