crystal/base: Deleted unnecessary .as_site_dictionary() method in Cry…

…stalBase + associated tests

CrystalStructure/crystal/base.py

@@ -36,17 +36,6 @@ def calculate_atomic_volume(self) -> float:
     def get_non_void_sites(self) -> list[AtomicSite]:
         return [site for site in self if not site.is_nonstandard()]
 
-    def as_site_dictionaries(self) -> dict:
-        coordinate_map = {}
-        for atom_site in self:
-            coords = (atom_site.x, atom_site.y, atom_site.z)
-            if not coords in coordinate_map:
-                coordinate_map[coords] = {}
-            coordinate_map[coords][atom_site.atom_type] = atom_site.occupancy
-
-        print(f'Coordinate map = {coordinate_map}')
-        return coordinate_map
-
     def is_empty(self) -> bool:
         return len(self) == 0
 

tests/t_base.py

@@ -16,29 +16,9 @@ def test_scattering_params(self):
             for p in params:
                 self.assertIsInstance(p, float)
             if not atomic_site.atom_type in seen_species:
-                print(f'Scattering params for species \"{atomic_site.atom_type}\" a1, a2, a3, a4, b1, b2, b3, b4 = {params}')
+                print(f'Scattering params for species \"{atomic_site.species_str}:\n a1, a2, a3, a4, b1, b2, b3, b4 = {params}')
             seen_species.add(atomic_site.atom_type)
 
 
-    def test_site_dictionaries(self):
-        base = CrystalExamples.get_base(mute=False)
-        site_dictionaries = base.as_site_dictionaries()
-        coordinates = list(site_dictionaries.keys())
-
-        max_err = 10**(-2)
-        target_coordinate = (0.931,0.25,0)
-        def dist(coor1, coord2):
-            return sum([(x-y)**2 for x,y in zip(coor1, coord2)])**(1/2)
-
-        match = None
-        for coord in coordinates:
-            match_found = any([dist(coord, target_coordinate) < max_err])
-            if match_found:
-                match = coord
-
-        self.assertIsNotNone(match)
-        self.assertIn(Species(f'Al0+'), site_dictionaries[match])
-
-
 if __name__ == '__main__':
     TestCrystalBase.execute_all()