examples: Added crystal example; Type hinted CrystalBase iterable

aimat-lab · Jun 29, 2024 · 6f83b4d · 6f83b4d
1 parent 51ee70f
commit 6f83b4d
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Showing 2 changed files with 11 additions and 1 deletion.
diff --git a/CrystalStructure/crystal/base.py b/CrystalStructure/crystal/base.py
@@ -76,7 +76,7 @@ def __iadd__(self, other):
             self.append(item)
         return self
 
-    def __iter__(self):
+    def __iter__(self) -> Iterable[AtomicSite]:
         return iter(self.atomic_sites)
 
     def __len__(self):

diff --git a/CrystalStructure/examples.py b/CrystalStructure/examples.py
@@ -8,6 +8,16 @@
 # ---------------------------------------------------------
 
 class CrystalExamples:
+    @staticmethod
+    def get_crystal(secondary : bool, mute : bool = False):
+        cif_content = CrystalExamples.get_cif_content(secondary=secondary)
+        crystal_structure = CrystalStructure.from_cif(cif_content=cif_content)
+        if not mute:
+            print(f'--> Cif content:\n {open(cif1_fpath).read()}')
+            print(f'--> Crystal structure:\n {crystal_structure}')
+        return crystal_structure
+
+
     @staticmethod
     def get_base(mute : bool = True) -> CrystalBase:
         crystal_stucture = CrystalExamples.get_crystal(mute=mute)