Merge pull request #26 from WMD-group/Species_fix

Update __init__.py
WMD-group · Oct 29, 2019 · 9b0d694 · 9b0d694
2 parents 9df0f02 + 60e11b2
commit 9b0d694
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/smact/__init__.py b/smact/__init__.py
@@ -193,15 +193,15 @@ def __init__(self,symbol,oxidation,coordination=4):
 
         if shannon_data:
             for dataset in shannon_data:
-                if dataset['charge'] == oxidation and dataset['coordination'] == coordination:
+                if dataset['charge'] == oxidation and str(coordination) == dataset['coordination'].split('_')[0]:
                     self.shannon_radius = dataset['crystal_radius'];
 
         # Get ionic radius
         self.ionic_radius = None;
 
         if shannon_data:
             for dataset in shannon_data:
-                if dataset['charge'] == oxidation and dataset['coordination'] == coordination:
+                if dataset['charge'] == oxidation and str(coordination) == dataset['coordination'].split('_')[0]:
                     self.ionic_radius = dataset['ionic_radius'];
 
         # Get SSE_2015 (revised) for the oxidation state.