SAMBA-ilum 1.0.0.552__tar.gz → 1.0.0.553__tar.gz

{samba_ilum-1.0.0.552 → samba_ilum-1.0.0.553}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.552
+Version: 1.0.0.553
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.552 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.552
+Version: 1.0.0.553
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.552 → samba_ilum-1.0.0.553}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.552'
+version = '1.0.0.553'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.552 → samba_ilum-1.0.0.553}/samba_ilum/src/HeteroStructure_Generator.py

@@ -35,14 +35,32 @@ if (crit_area <= 0.0):             crit_area = 0.01
 #-----------------------------------------------------------------------------------------------------------------------------------------------
 # Temporary label for the inequivalent ions of the cell used (assuming a unit cell) ------------------------------------------------------------
 #-----------------------------------------------------------------------------------------------------------------------------------------------
-letters     = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
-alphabet    = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
+# letters     = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
+# alphabet    = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
 #---------------------------------------------------
 # Generating 26026 temporary labels for lattice ions
 #---------------------------------------------------
-for k in range(1000):
-    for i in range(len(letters)):
-        alphabet.append(letters[i] + str(k+1))      
+# for k in range(1000):
+#     for i in range(len(letters)):
+#         alphabet.append(letters[i] + str(k+1))     
+#-------------------------------------------------
+# Generating 702 temporary labels for lattice ions
+#-------------------------------------------------
+# Lista de caracteres base para os rótulos
+letters = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
+alphabet = []
+#-------------------------------------
+# Adds 1-character labels (A, B, C...)
+for char in letters:
+    alphabet.append(char)
+#-------------------------------------------
+# Adds 2-character labels (AA, AB, AC... ZZ)
+for char1 in letters:
+    for char2 in letters:
+        alphabet.append(char1 + char2)
+#-------------------------------------
+
+ 
 #--------------------------------------------------------------------------------------------------------------------
 vLattice = [dir_poscar + '/' + Lattice1, dir_poscar + '/' + Lattice2, dir_poscar + '/' + Lattice3];  n = n_Lattice -2
 label_htstructure = '';  label_material = ['']*n_Lattice

{samba_ilum-1.0.0.552 → samba_ilum-1.0.0.553}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.552",
+    version = "1.0.0.553",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",