SAMBA-ilum 1.0.0.508__tar.gz → 1.0.0.510__tar.gz

{samba_ilum-1.0.0.508 → samba_ilum-1.0.0.510}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.508
+Version: 1.0.0.510
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
@@ -17,6 +17,7 @@ Requires-Dist: numpy
 Requires-Dist: uuid
 Requires-Dist: vasprocar
 
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA\_ilum Copyright (C) 2025 - Closed source
 
 ...
+

samba_ilum-1.0.0.510/README.md

@@ -0,0 +1,4 @@
+# SAMBA\_ilum Copyright (C) 2025 - Closed source
+
+...
+

{samba_ilum-1.0.0.508 → samba_ilum-1.0.0.510}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.508
+Version: 1.0.0.510
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
@@ -17,6 +17,7 @@ Requires-Dist: numpy
 Requires-Dist: uuid
 Requires-Dist: vasprocar
 
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA\_ilum Copyright (C) 2025 - Closed source
 
 ...
+

samba_ilum-1.0.0.510/samba_ilum/__init__.py

@@ -0,0 +1,5 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+
+
+

{samba_ilum-1.0.0.508 → samba_ilum-1.0.0.510}/samba_ilum/__main__.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 import numpy as np
 import subprocess
@@ -16,11 +16,11 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.508'
+version = '1.0.0.510'
 
 print(" ")
 print("=============================================================")
-print(f'SAMBA_ilum v{version} Copyright (C) 2024 --------------------')
+print(f'SAMBA_ilum v{version} Copyright (C) 2025 --------------------')
 print("Closed source: Adalberto Fazzio's research group (Ilum|CNPEM)")
 print("Author: Augusto de Lelis Araujo -----------------------------")
 print("=============================================================")
@@ -75,14 +75,14 @@ if (run_input == 'yes'):
 
 if(run_input == 'not'):
    print("######################################################################")
-   print("# O que deseja executar ? ============================================")
+   print("# What do you want to run? ? =========================================")
    print("# ====================================================================")
-   print("# [0] Gerar inputs de execução do SAMBA                               ")
+   print("# [0] Generate SAMBA execution inputs                                 ")
    print("# --------------------------------------------------------------------")
-   print("# [1] Gerador de Heteroestruturas                                     ")
+   print("# [1] Heterostructure Generator                                       ")
    print("# [2] WorkFlow: High Throughput DFT (inputs + job)                    ")
    print("# --------------------------------------------------------------------")
-   print("# [3] Personalizar inputs internos do WorkFlow (pasta INPUTS)         ")
+   print("# [3] Customize internal WorkFlow inputs (INPUTS folder)              ")
    print("######################################################################")
    tarefa = input(" "); tarefa = int(tarefa)
    print(" ")
@@ -104,11 +104,10 @@ if (tarefa == 1):
       #------------------------------------------------------------------------------------------------------
       print(" ")
       print("==============================================================")
-      print("Arquivo SAMBA_HeteroStructure.input ==========================")
-      print("Arquivo SAMBA_HeteroStructure.input gerado !!! ===============")
+      print("Generated SAMBA_HeteroStructure.input file !!! ===============")
       print("--------------------------------------------------------------")
-      print("Configure o arquivo SAMBA_HeteroStructure.input e execute o --")
-      print("                                           código novamente --")
+      print("Configure the SAMBA_HeteroStructure.input file and run the ---")
+      print("                                                code again ---")
       print("==============================================================")
       print(" ")
       #--------------------------------------------------------
@@ -121,20 +120,20 @@ if (tarefa == 1):
    #------------------------------------------------------------
 
 
-   #=======================================================
-   # Checagem da estrutura dos arquivos POSCAR, com relação
-   # ao ângulo de rotação em relação ao eixo-z ============
-   #=======================================================
+   #======================================================
+   # Checking the structure of POSCAR files, regarding the 
+   # rotation angle in relation to the z-axis ============
+   #======================================================
    exec(open(dir_codes + '/cell_check.py').read())
-   #=======================================================
+   #======================================================
 
 
    if (loop_ht == 1):
       #--------------
       n_Lattice = 2
-      #-------------------------------------------------------------------------------
-      # Verificando a existência do arquivo 'check_list_loop.txt' não vazio ----------
-      #-------------------------------------------------------------------------------
+      #--------------------------------------------------------------------------
+      # Checking for existence of non-empty file 'check_list_loop.txt' ----------
+      #--------------------------------------------------------------------------
       temp_check = 0
       #-------------
       check_list_dir = dir_files + '/check_list_loop.txt'
@@ -159,13 +158,13 @@ if (tarefa == 1):
               bilayer_materials.append((material1, material2))
       #-------------------------------------------------------
       vistos = set()   
-      new_bilayer_materials = []                      # Lista para armazenar os elementos únicos
+      new_bilayer_materials = []                      # List to store unique elements
       for elemento in bilayer_materials:          
-          elem_ordenado = tuple(sorted(elemento))     # Ordena os elementos (ignorando as permutações)
+          elem_ordenado = tuple(sorted(elemento))     # Sorts the elements (ignoring permutations)
           if elem_ordenado not in vistos:
-              new_bilayer_materials.append(elemento)  # Adicionando os elementos que não possuem permutações
+              new_bilayer_materials.append(elemento)  # Adding elements that do not have permutations
               vistos.add(elem_ordenado)
-      bilayer_materials = new_bilayer_materials       # Salvando a nova lista coma as permutações removidas
+      bilayer_materials = new_bilayer_materials       # Saving the new list with the permutations removed
       #-------------------------------------------------------
       for loop in range(len(bilayer_materials)):
           Lattice1 = bilayer_materials[loop][0]
@@ -182,9 +181,9 @@ if (tarefa == 1):
                  #---------------------------------------------------------------------------------------------------------------------------------
 
           if ( temp_check == 0 or (temp_check == 1 and run == 1) ):
-             #------------------------------------------------------------------------
-             # Chek_List do loop das Heteroestrutura ---------------------------------
-             #------------------------------------------------------------------------
+             #------------------------------------------------------------------
+             # Heterostructure loop check_list ---------------------------------
+             #------------------------------------------------------------------
              nloop += +1
              if (nloop >= 0    and nloop < 10):   nloop2 = '000' + str(nloop)
              if (nloop >= 10   and nloop < 100):  nloop2 = '00'  + str(nloop)
@@ -223,11 +222,9 @@ if (tarefa == 2):
       #----------------------------------------------------------------------------------------
       print(" ")
       print("==============================================================")
-      print("Arquivo SAMBA_WorkFlow.input =================================")
-      print("Arquivo SAMBA_WorkFlow.input gerado !!! ======================")
+      print("SAMBA_WorkFlow.input file generated !!! ======================")
       print("--------------------------------------------------------------")
-      print("Configure o arquivo SAMBA_WorkFlow.input e execute o código --")
-      print("                                                  novamente --")
+      print("Configure the SAMBA_WorkFlow.input file and run the code again")
       print("==============================================================")
       print(" ")
       #--------------------------------------------------------
@@ -253,9 +250,9 @@ if (tarefa == 2):
       0 == 0
    else:
       print('')
-      print('Atenção: -----------------------------------------')
-      print('Pasta POTCAR e arquivos POTCAR_[ion] ausentes  ---')
-      print('Insira e depois aperte [ENTER] para prosseguir ---')
+      print('Warning: -----------------------------------------')
+      print('Missing POTCAR folder and POTCAR_[ion] files -----')
+      print('Enter and then press [ENTER] to continue ---------')
       print('--------------------------------------------------')
       confirmacao = input (" "); confirmacao = str(confirmacao)
    #------------------------------------
@@ -288,6 +285,6 @@ if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow
 
 print(" ")
 print("=============")
-print("Concluido ===")
+print("Completed ===")
 print("=============")
 print(" ")

{samba_ilum-1.0.0.508 → samba_ilum-1.0.0.510}/samba_ilum/src/BZ_2D.py

@@ -1,4 +1,5 @@
-#-----------------
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
 import numpy as np
 import sys
 import os
@@ -13,7 +14,7 @@ from scipy.spatial import Voronoi
 
 
 #============================================================
-# Extraindo o k-path usado no plot da Estrutura de Bandas ===
+# Extracting the k-path used in the Band Structure plot =====
 #============================================================
 kpoints_file = []
 kpath = []
@@ -57,8 +58,8 @@ for i in range(len(kpoints_file)):
               line[3] = line[3].replace('!', '').replace('#1', 'Gamma').replace('#', '')
               kpath.append([float(line[0]), float(line[1]), float(line[2]), str(line[3])])
 #-----------------------------------------------------------------------------------------
-# Removendo elementos adjacentes e repetidos da lista kpath
-#----------------------------------------------------------
+# Removing adjacent and repeated elements from the k-path list
+#-------------------------------------------------------------
 i = 0
 while i < (len(kpath) -1):
     if kpath[i] == kpath[i +1]: del kpath[i +1]
@@ -72,9 +73,9 @@ for sublista in kpath:
 
 
 
-#============================================================
-# Extraindo informações sobre as redes Direta e Recíproca ===
-#============================================================
+#====================================================================
+# Extracting information about the Direct and Reciprocal lattices ===
+#====================================================================
 contcar = open(dir_kpath + '/CONTCAR', "r")
 VTemp = contcar.readline().split()
 n_materials = len(VTemp[1].replace('+', ' ').split())
@@ -107,20 +108,20 @@ B2 = [B2x*ft, B2y*ft]
 
 
 
-#============================================================
-# Plot 2D da 1º Zona de Brillouin ===========================
-#============================================================
+#==============================================================
+# 2D plot of the 1st Brillouin Zone ===========================
+#==============================================================
 fig, ax = plt.subplots()
 #-----------------------
 
 #-------------------------------------------------------------
-# Construindo a BZ 2D usando Voronoi (Supercélula S) ---------
+# Constructing the 2D BZ using Voronoi (Supercell S) ---------
 #-------------------------------------------------------------
-nx, ny = 6, 6  # Número de pontos na grade
+nx, ny = 6, 6  # Number of points in the grid
 points = np.dot(np.mgrid[-nx:nx+1, -ny:ny+1].reshape(2, -1).T, np.array([B1, B2]))
 vor = Voronoi(points)
-#--------------------------------
-# Plotando a zona de Brillouin 2D
+#-------------------------------
+# Plotting the 2D Brillouin zone
 #--------------------------------
 for simplex in vor.ridge_vertices:
     simplex = np.asarray(simplex)