add the function to print out Pearson Symbol

MaterSim · May 17, 2024 · 563ff8b · 563ff8b
1 parent 1c14c01
commit 563ff8b
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -3452,3 +3452,9 @@ def from_tabular_representation(self, rep, max_abc=50.0, max_angle=180):
             except:
                 print("Invalid Build", lattice, numIons, sites)
                 self.valid = False
+
+    def get_Pearson_Symbol(self):
+        """
+        Return the Pearson symbol: https://en.wikipedia.org/wiki/Pearson_symbol
+        """
+        return self.group.lattice_type[0] + self.group.symbol[0] + str(sum(self.numIons))