For CN below 4, make sure you assign "None" in coordination.py for the method before computing the geometric data.
except Exception:
print(f"Error in determining polyhedron for {label} using {method} - skipped")
site_data[label][method] = None
continue # Move to the next method
And when you find the avg, min, max, make sure you have
For CN below 4, make sure you assign "None" in
coordination.py
for the method before computing the geometric data.And when you find the avg, min, max, make sure you have