Merge pull request #100 from pyiron/get_chemical_symbols

Get chemical symbols

pyiron_atomistics/atomistics/structure/neighbors.py

@@ -569,6 +569,11 @@ def __repr__(self):
         to_return = super().__repr__()
         return to_return.replace('given positions', 'each atom')
 
+    @property
+    def chemical_symbols(self):
+        """Returns chemical symbols of the neighboring atoms."""
+        return self._ref_structure.get_chemical_symbols()[self.indices]
+
     @property
     def shells(self):
         """

tests/atomistics/structure/test_neighbors.py

@@ -5,6 +5,7 @@
 import unittest
 import numpy as np
 from pyiron_atomistics.atomistics.structure.atoms import Atoms, CrystalStructure
+from pyiron_atomistics.atomistics.structure.factory import StructureFactory
 import warnings
 
 
@@ -339,6 +340,13 @@ def test_norm_order(self):
         with self.assertRaises(ValueError):
             neigh.norm_order = 3
 
+    def test_chemical_symbols(self):
+        basis = StructureFactory().ase_bulk('Fe', cubic=True)
+        basis[0] = 'Ni'
+        neigh = basis.get_neighbors(num_neighbors=1)
+        self.assertEqual(neigh.chemical_symbols[0,0], 'Fe')
+        self.assertEqual(neigh.chemical_symbols[1,0], 'Ni')
+
 
 if __name__ == "__main__":
     unittest.main()