SAMBA-ilum 1.1.0.118__tar.gz → 1.1.0.120__tar.gz

{samba_ilum-1.1.0.118/SAMBA_ilum.egg-info → samba_ilum-1.1.0.120}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.118
+Version: 1.1.0.120
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.118 → samba_ilum-1.1.0.120/SAMBA_ilum.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.118
+Version: 1.1.0.120
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.118 → samba_ilum-1.1.0.120}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -11,6 +11,7 @@ SAMBA_ilum.egg-info/requires.txt
 SAMBA_ilum.egg-info/top_level.txt
 samba_ilum/__init__.py
 samba_ilum/__main__.py
+samba_ilum/main_code.py
 samba_ilum/src/BZ_2D.py
 samba_ilum/src/HeteroStructure_Generator.py
 samba_ilum/src/_info_pseudo.py

samba_ilum-1.1.0.120/samba_ilum/__init__.py

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

samba_ilum-1.1.0.120/samba_ilum/__main__.py

@@ -0,0 +1,8 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+def main():
+    import os
+    path_code = os.path.dirname(os.path.realpath(__file__))
+    exec(open(path_code + '/main_code.py').read())
+if __name__ == '__main__':
+    main()

samba_ilum-1.1.0.120/samba_ilum/main_code.py

@@ -0,0 +1,313 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+import numpy as np
+import subprocess
+import itertools
+import shutil
+import time
+import sys
+import os
+
+#----------------
+dir_codes = 'src'
+dir_files = os.getcwd()
+os.chdir(os.path.dirname(os.path.realpath(__file__)))
+dir_samba = os.path.dirname(os.path.realpath(__file__))
+print(f'{dir_samba}')
+#--------------------
+
+version = '1.1.0.120'
+
+print(" ")
+print("=============================================================")
+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("=============================================================")
+print(" ")
+print("   _____ ___    __  _______  ___       _ __              ")
+print("  / ___//   |  /  |/  / __ )/   |     (_) /_  ______ ___ ")
+print("""  \__ \/ /| | / /|_/ / __  / /| |    / / / / / / __ `___\ """)
+print(" ___/ / ___ |/ /  / / /_/ / ___ |   / / / /_/ / / / / / /")
+print("/____/_/  |_/_/  /_/_____/_/  |_|  /_/_/\__,_/_/ /_/ /_/ ")
+print(f'Simulation and Automated Methods for Bilayer Analysis v{version}')
+print(" ")
+
+#------------------------------------------------
+# Checking for updates for SAMBA ----------------
+#------------------------------------------------
+try:
+    url = f"https://pypi.org/pypi/{'samba_ilum'}/json"
+    response = requests.get(url)
+    dados = response.json()
+    current_version = dados['info']['version']; current_version = str(current_version)
+    if (current_version != version):
+       print(" ")
+       print("--------------------------------------------------------------")
+       print("        !!!!! Your SAMBA version is out of date !!!!!         ")
+       print("--------------------------------------------------------------")
+       print("    To update, close the SAMBA and enter into the terminal:   ")
+       print("                 pip install --upgrade samba                  ")
+       print("--------------------------------------------------------------")
+       print(" ")
+       print(" ")
+    ...
+except Exception as e:
+    print("--------------------------------------------------------------")
+    print("    !!!! Unable to verify the current version of SAMBA !!!!   ")
+    print("--------------------------------------------------------------") 
+    print(" ")
+
+
+# ------------------------------------------------------------------------------
+# Checking if the "run.input" file exists --------------------------------------
+# ------------------------------------------------------------------------------
+run_input = 'not'
+#----------------
+if os.path.isfile(dir_files + '/run.input'): run_input = 'yes'
+else: run_input = 'not'
+# ----------------------
+if (run_input == 'yes'):
+   run = open(dir_files + '/run.input', "r")
+   VTemp = run.readline().split()
+   if (len(VTemp) == 3): tarefa = int(VTemp[2])
+
+
+if(run_input == 'not'):
+   print("######################################################################")
+   print("# What do you want to run? ===========================================")
+   print("# ====================================================================")
+   print("# [0] Generate SAMBA execution inputs                                 ")
+   print("# --------------------------------------------------------------------")
+   print("# [1] Heterostructure Generator                                       ")
+   print("# [2] WorkFlow: High Throughput DFT (inputs + job)                    ")
+   print("# --------------------------------------------------------------------")
+   print("# [3] Customize internal WorkFlow inputs (INPUTS folder)              ")
+   print("######################################################################")
+   print("A tutorial on how to use the SAMBA is available on GitHub at the link:")
+   print("https://github.com/Augusto-de-Lelis-Araujo/SAMBA/blob/main/README.md  ")
+   print("######################################################################")
+   tarefa = input(" "); tarefa = int(tarefa)
+   print(" ")
+
+
+if (tarefa == 0):
+   shutil.copyfile(dir_codes + '/INPUTS/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
+   shutil.copyfile(dir_codes + '/INPUTS/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
+
+
+if (tarefa == 1):
+   #--------------------------------------------------------------------------------------------------
+   # Checking if the "SAMBA_HeteroStructure.input" file exists, if it does not exist it is created ---
+   #--------------------------------------------------------------------------------------------------
+   if os.path.isfile(dir_files + '/SAMBA_HeteroStructure.input'):
+      0 == 0
+   else:
+      shutil.copyfile(dir_codes + '/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
+      #------------------------------------------------------------------------------------------------------
+      print(" ")
+      print("==============================================================")
+      print("Generated SAMBA_HeteroStructure.input file !!! ===============")
+      print("--------------------------------------------------------------")
+      print("Configure the SAMBA_HeteroStructure.input file and run the ---")
+      print("                                                code again ---")
+      print("==============================================================")
+      print(" ")
+      #--------------------------------------------------------
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+      sys.exit()
+      #---------
+
+   #------------------------------------------------------------
+   exec(open(dir_files + '/SAMBA_HeteroStructure.input').read())
+   #------------------------------------------------------------
+   separacao1 = separation_1
+   separacao2 = separation_2
+   #------------------------
+   if (loop_ht == 0):
+      Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
+      Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
+      Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
+   #---------------------------------------------------
+
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = dir_poscar 
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
+   # 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
+      #--------------------------------------------------------------------------
+      # Checking for existence of non-empty file 'check_list_loop.txt' ----------
+      #--------------------------------------------------------------------------
+      temp_check = 0
+      #-------------
+      check_list_dir = dir_files + '/check_list_loop.txt'
+      if os.path.exists(check_list_dir) and os.path.getsize(check_list_dir) != 0:
+         check = np.loadtxt(check_list_dir, dtype='str');  check.shape
+         n_ht = check[:,0];  mat1 = check[:,1];  mat2 = check[:,2]
+         temp_check = 1
+      #------------------------------
+      if (temp_check == 0): nloop = 0
+      if (temp_check == 1): nloop = len(mat1)
+      #--------------------------------------
+      temp_dir = dir_files + '/' + dir_poscar
+      files0 = [name for name in os.listdir(temp_dir) if os.path.isfile(os.path.join(temp_dir, name))]  # Listando os arquivos dentro do diretório "dir_poscar"
+      files = sorted(files0)
+      #---------------------------------------------------------------------
+      # bilayer_materials = list(itertools.combinations(files, 2))
+      # for material in files:  bilayer_materials.append((material, material))
+      #---------------------------------------------------------------------
+      bilayer_materials = []
+      for material1 in files:
+          for material2 in files:
+              bilayer_materials.append((material1, material2))
+      #-------------------------------------------------------
+      vistos = set()   
+      new_bilayer_materials = []                      # List to store unique elements
+      for elemento in bilayer_materials:          
+          elem_ordenado = tuple(sorted(elemento))     # Sorts the elements (ignoring permutations)
+          if elem_ordenado not in vistos:
+              new_bilayer_materials.append(elemento)  # Adding elements that do not have permutations
+              vistos.add(elem_ordenado)
+      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]
+          Lattice2 = bilayer_materials[loop][1]
+          Lattice3 = ''
+          #------
+          run = 1
+          #-------------------
+          if (temp_check == 1):
+             for mnt in range(len(mat1)):
+                 temp0_mat1 = str(mat1[mnt]); temp0_mat2 = str(mat2[mnt])
+                 temp1_mat1 = Lattice1.replace('.vasp', ''); temp1_mat2 = Lattice2.replace('.vasp', '')
+                 if ( (temp0_mat1 == temp1_mat1 and temp0_mat2 == temp1_mat2) or (temp0_mat1 == temp1_mat2 and temp0_mat2 == temp1_mat1) ): run = 0
+                 #---------------------------------------------------------------------------------------------------------------------------------
+
+          if ( temp_check == 0 or (temp_check == 1 and run == 1) ):
+             #------------------------------------------------------------------
+             # 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)
+             if (nloop >= 100  and nloop < 1000): nloop2 = '0'   + str(nloop)
+             if (nloop >  1000):                  nloop2 =         str(nloop)
+             dir_loop = str(nloop2) + '--' + Lattice1.replace('.vasp', '') + '--' + Lattice2.replace('.vasp', '')
+             #---------------------------------------------------------------------------------------------------
+             check_list = open(dir_files + '/check_list_loop.txt', 'a')
+             t_Lattice1 = Lattice1.replace('.vasp', ' ');  t_Lattice2 = Lattice2.replace('.vasp', ' ')   
+             if (n_Lattice == 2):
+                check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} \n')
+             if (n_Lattice == 3):
+                t_Lattice3 = Lattice3.replace('.vasp', ' ')
+                check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} {t_Lattice3} \n')
+             check_list.close()
+             #-----------------
+
+             try:
+                 exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
+                 ...
+             except SystemExit as e: 0 == 0
+             except Exception as e: 0 == 0     
+             #----------------------------
+
+   if (loop_ht == 0): exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
+
+
+if (tarefa == 2):
+   #-------------------------------------------------------------------------------------------
+   # Checking if the "SAMBA_WorkFlow.input" file exists, if it does not exist it is created ---
+   #-------------------------------------------------------------------------------------------
+   if os.path.isfile(dir_files + '/SAMBA_WorkFlow.input'):
+      0 == 0
+   else:
+      shutil.copyfile(dir_codes + '/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
+      #----------------------------------------------------------------------------------------
+      print(" ")
+      print("==============================================================")
+      print("SAMBA_WorkFlow.input file generated !!! ======================")
+      print("--------------------------------------------------------------")
+      print("Configure the SAMBA_WorkFlow.input file and run the code again")
+      print("==============================================================")
+      print(" ")
+      #--------------------------------------------------------
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+      sys.exit()
+      #---------
+
+   #----------------------------------------------------
+   # Checking if the "WorkFlow_INPUTS" folder exists ---
+   #----------------------------------------------------
+   if os.path.isdir(dir_files + '/WorkFlow_INPUTS'):
+      dir_inputs = dir_files + '/WorkFlow_INPUTS'
+   else:
+      dir_inputs = dir_codes + '/INPUTS'
+   #------------------------------------------------------
+   dir_inputs_vasprocar = dir_inputs + '/inputs_VASProcar'
+   #------------------------------------------------------
+
+   #------------------------------------------------
+   # Checking if the "POTCAR" folder exists --------
+   #------------------------------------------------
+   if os.path.isdir(dir_files + '/POTCAR'):
+      0 == 0
+   else:
+      print('')
+      print('Warning: -----------------------------------------')
+      print('Missing POTCAR folder and POTCAR_[ion] files -----')
+      print('Enter and then press [ENTER] to continue ---------')
+      print('--------------------------------------------------')
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+   #------------------------------------
+   dir_pseudo = dir_files + '/POTCAR'
+   shutil.copyfile(dir_codes + '/_info_pseudo.py', dir_pseudo + '/_info_pseudo.py')
+   os.chdir(dir_pseudo)
+   exec(open(dir_pseudo + '/_info_pseudo.py').read())
+   os.chdir(dir_samba)
+   #------------------
+
+   #-----------------------------------------------------
+   exec(open(dir_files + '/SAMBA_WorkFlow.input').read())
+   #-----------------------------------------------------
+   vacuo = vacuum
+   #-------------
+   dir_out   = dir_files + '/' + dir_o
+   #----------------------------------
+   task = []
+   for i in range(len(tasks)):
+       if (tasks[i] == 'a-scan' or tasks[i] == 'z-scan' or tasks[i] == 'xy-scan' or tasks[i] == 'xyz-scan' or tasks[i] == 'relax'):  task.append(tasks[i])
+       for j in range(len(type)):
+           if (type[j] == 'sem_SO'):  rot = '' 
+           if (type[j] == 'com_SO'):  rot = '.SO' 
+           if (tasks[i] != 'a-scan' and tasks[i] != 'z-scan' and tasks[i] != 'xy-scan' and tasks[i] != 'xyz-scan' and tasks[i] != 'relax'):  task.append(tasks[i] + rot)
+   #--------------------------------------------------------------------------------------------------------------------------------------------------------------------
+
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = 'Structures'
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
+   exec(open(dir_codes + '/make_files.py').read())
+   #=============================================================
+
+
+if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow_INPUTS')
+
+
+print(" ")
+print("=============")
+print("Completed ===")
+print("=============")
+print(" ")

{samba_ilum-1.1.0.118 → samba_ilum-1.1.0.120}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.118",
+    version = "1.1.0.120",
     packages=['samba_ilum', 'samba_ilum.src'],
     include_package_data=True,
     entry_points={'console_scripts': ['samba_ilum = samba_ilum.__main__:main']},

samba_ilum-1.1.0.118/samba_ilum/__init__.py

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

samba_ilum-1.1.0.118/samba_ilum/__main__.py

@@ -1,317 +0,0 @@
-# SAMBA_ilum Copyright (C) 2025 - Closed source
-
-def main():
-    import numpy as np
-    import subprocess
-    import itertools
-    import shutil
-    import time
-    import sys
-    import os
-
-    #----------------
-    dir_codes = 'src'
-    dir_files = os.getcwd()
-    os.chdir(os.path.dirname(os.path.realpath(__file__)))
-    dir_samba = os.path.dirname(os.path.realpath(__file__))
-    print(f'{dir_samba}')
-    #--------------------
-
-    version = '1.1.0.118'
-
-    print(" ")
-    print("=============================================================")
-    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("=============================================================")
-    print(" ")
-    print("   _____ ___    __  _______  ___       _ __              ")
-    print("  / ___//   |  /  |/  / __ )/   |     (_) /_  ______ ___ ")
-    print("""  \__ \/ /| | / /|_/ / __  / /| |    / / / / / / __ `___\ """)
-    print(" ___/ / ___ |/ /  / / /_/ / ___ |   / / / /_/ / / / / / /")
-    print("/____/_/  |_/_/  /_/_____/_/  |_|  /_/_/\__,_/_/ /_/ /_/ ")
-    print(f'Simulation and Automated Methods for Bilayer Analysis v{version}')
-    print(" ")
-
-    #------------------------------------------------
-    # Checking for updates for SAMBA ----------------
-    #------------------------------------------------
-    try:
-        url = f"https://pypi.org/pypi/{'samba_ilum'}/json"
-        response = requests.get(url)
-        dados = response.json()
-        current_version = dados['info']['version']; current_version = str(current_version)
-        if (current_version != version):
-           print(" ")
-           print("--------------------------------------------------------------")
-           print("        !!!!! Your SAMBA version is out of date !!!!!         ")
-           print("--------------------------------------------------------------")
-           print("    To update, close the SAMBA and enter into the terminal:   ")
-           print("                 pip install --upgrade samba                  ")
-           print("--------------------------------------------------------------")
-           print(" ")
-           print(" ")
-        ...
-    except Exception as e:
-        print("--------------------------------------------------------------")
-        print("    !!!! Unable to verify the current version of SAMBA !!!!   ")
-        print("--------------------------------------------------------------")
-        print(" ")
-
-
-    # ------------------------------------------------------------------------------
-    # Checking if the "run.input" file exists --------------------------------------
-    # ------------------------------------------------------------------------------
-    run_input = 'not'
-    #----------------
-    if os.path.isfile(dir_files + '/run.input'): run_input = 'yes'
-    else: run_input = 'not'
-    # ----------------------
-    if (run_input == 'yes'):
-       run = open(dir_files + '/run.input', "r")
-       VTemp = run.readline().split()
-       if (len(VTemp) == 3): tarefa = int(VTemp[2])
-
-
-    if(run_input == 'not'):
-       print("######################################################################")
-       print("# What do you want to run? ===========================================")
-       print("# ====================================================================")
-       print("# [0] Generate SAMBA execution inputs                                 ")
-       print("# --------------------------------------------------------------------")
-       print("# [1] Heterostructure Generator                                       ")
-       print("# [2] WorkFlow: High Throughput DFT (inputs + job)                    ")
-       print("# --------------------------------------------------------------------")
-       print("# [3] Customize internal WorkFlow inputs (INPUTS folder)              ")
-       print("######################################################################")
-       print("A tutorial on how to use the SAMBA is available on GitHub at the link:")
-       print("https://github.com/Augusto-de-Lelis-Araujo/SAMBA/blob/main/README.md  ")
-       print("######################################################################")
-       tarefa = input(" "); tarefa = int(tarefa)
-       print(" ")
-
-
-    if (tarefa == 0):
-       shutil.copyfile(dir_codes + '/INPUTS/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
-       shutil.copyfile(dir_codes + '/INPUTS/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
-
-
-    if (tarefa == 1):
-       #--------------------------------------------------------------------------------------------------
-       # Checking if the "SAMBA_HeteroStructure.input" file exists, if it does not exist it is created ---
-       #--------------------------------------------------------------------------------------------------
-       if os.path.isfile(dir_files + '/SAMBA_HeteroStructure.input'):
-          0 == 0
-       else:
-          shutil.copyfile(dir_codes + '/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
-          #------------------------------------------------------------------------------------------------------
-          print(" ")
-          print("==============================================================")
-          print("Generated SAMBA_HeteroStructure.input file !!! ===============")
-          print("--------------------------------------------------------------")
-          print("Configure the SAMBA_HeteroStructure.input file and run the ---")
-          print("                                                code again ---")
-          print("==============================================================")
-          print(" ")
-          #--------------------------------------------------------
-          confirmacao = input (" "); confirmacao = str(confirmacao)
-          sys.exit()
-          #---------
-
-       #------------------------------------------------------------
-       exec(open(dir_files + '/SAMBA_HeteroStructure.input').read())
-       #------------------------------------------------------------
-       separacao1 = separation_1
-       separacao2 = separation_2
-       #------------------------
-       if (loop_ht == 0):
-          Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
-          Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
-          Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
-       #---------------------------------------------------
-
-       #=============================================================
-       # Fixing the coordinates of POSCAR files in direct form ======
-       #=============================================================
-       dir_files_in = dir_poscar
-       exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
-       #=============================================================
-       # 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
-          #--------------------------------------------------------------------------
-          # Checking for existence of non-empty file 'check_list_loop.txt' ----------
-          #--------------------------------------------------------------------------
-          temp_check = 0
-          #-------------
-          check_list_dir = dir_files + '/check_list_loop.txt'
-          if os.path.exists(check_list_dir) and os.path.getsize(check_list_dir) != 0:
-             check = np.loadtxt(check_list_dir, dtype='str');  check.shape
-             n_ht = check[:,0];  mat1 = check[:,1];  mat2 = check[:,2]
-             temp_check = 1
-          #------------------------------
-          if (temp_check == 0): nloop = 0
-          if (temp_check == 1): nloop = len(mat1)
-          #--------------------------------------
-          temp_dir = dir_files + '/' + dir_poscar
-          files0 = [name for name in os.listdir(temp_dir) if os.path.isfile(os.path.join(temp_dir, name))]  # Listando os arquivos dentro do diretório "dir_poscar"
-          files = sorted(files0)
-          #---------------------------------------------------------------------
-          # bilayer_materials = list(itertools.combinations(files, 2))
-          # for material in files:  bilayer_materials.append((material, material))
-          #---------------------------------------------------------------------
-          bilayer_materials = []
-          for material1 in files:
-              for material2 in files:
-                  bilayer_materials.append((material1, material2))
-          #-------------------------------------------------------
-          vistos = set()
-          new_bilayer_materials = []                      # List to store unique elements
-          for elemento in bilayer_materials:
-              elem_ordenado = tuple(sorted(elemento))     # Sorts the elements (ignoring permutations)
-              if elem_ordenado not in vistos:
-                  new_bilayer_materials.append(elemento)  # Adding elements that do not have permutations
-                  vistos.add(elem_ordenado)
-          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]
-              Lattice2 = bilayer_materials[loop][1]
-              Lattice3 = ''
-              #------
-              run = 1
-              #-------------------
-              if (temp_check == 1):
-                 for mnt in range(len(mat1)):
-                     temp0_mat1 = str(mat1[mnt]); temp0_mat2 = str(mat2[mnt])
-                     temp1_mat1 = Lattice1.replace('.vasp', ''); temp1_mat2 = Lattice2.replace('.vasp', '')
-                     if ( (temp0_mat1 == temp1_mat1 and temp0_mat2 == temp1_mat2) or (temp0_mat1 == temp1_mat2 and temp0_mat2 == temp1_mat1) ): run = 0
-                     #---------------------------------------------------------------------------------------------------------------------------------
-
-              if ( temp_check == 0 or (temp_check == 1 and run == 1) ):
-                 #------------------------------------------------------------------
-                 # 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)
-                 if (nloop >= 100  and nloop < 1000): nloop2 = '0'   + str(nloop)
-                 if (nloop >  1000):                  nloop2 =         str(nloop)
-                 dir_loop = str(nloop2) + '--' + Lattice1.replace('.vasp', '') + '--' + Lattice2.replace('.vasp', '')
-                 #---------------------------------------------------------------------------------------------------
-                 check_list = open(dir_files + '/check_list_loop.txt', 'a')
-                 t_Lattice1 = Lattice1.replace('.vasp', ' ');  t_Lattice2 = Lattice2.replace('.vasp', ' ')
-                 if (n_Lattice == 2):
-                    check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} \n')
-                 if (n_Lattice == 3):
-                    t_Lattice3 = Lattice3.replace('.vasp', ' ')
-                    check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} {t_Lattice3} \n')
-                 check_list.close()
-                 #-----------------
-
-                 try:
-                     exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
-                     ...
-                 except SystemExit as e: 0 == 0
-                 except Exception as e: 0 == 0
-                 #----------------------------
-
-       if (loop_ht == 0): exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
-
-
-    if (tarefa == 2):
-       #-------------------------------------------------------------------------------------------
-       # Checking if the "SAMBA_WorkFlow.input" file exists, if it does not exist it is created ---
-       #-------------------------------------------------------------------------------------------
-       if os.path.isfile(dir_files + '/SAMBA_WorkFlow.input'):
-          0 == 0
-       else:
-          shutil.copyfile(dir_codes + '/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
-          #----------------------------------------------------------------------------------------
-          print(" ")
-          print("==============================================================")
-          print("SAMBA_WorkFlow.input file generated !!! ======================")
-          print("--------------------------------------------------------------")
-          print("Configure the SAMBA_WorkFlow.input file and run the code again")
-          print("==============================================================")
-          print(" ")
-          #--------------------------------------------------------
-          confirmacao = input (" "); confirmacao = str(confirmacao)
-          sys.exit()
-          #---------
-
-       #----------------------------------------------------
-       # Checking if the "WorkFlow_INPUTS" folder exists ---
-       #----------------------------------------------------
-       if os.path.isdir(dir_files + '/WorkFlow_INPUTS'):
-          dir_inputs = dir_files + '/WorkFlow_INPUTS'
-       else:
-          dir_inputs = dir_codes + '/INPUTS'
-       #------------------------------------------------------
-       dir_inputs_vasprocar = dir_inputs + '/inputs_VASProcar'
-       #------------------------------------------------------
-
-       #------------------------------------------------
-       # Checking if the "POTCAR" folder exists --------
-       #------------------------------------------------
-       if os.path.isdir(dir_files + '/POTCAR'):
-          0 == 0
-       else:
-          print('')
-          print('Warning: -----------------------------------------')
-          print('Missing POTCAR folder and POTCAR_[ion] files -----')
-          print('Enter and then press [ENTER] to continue ---------')
-          print('--------------------------------------------------')
-          confirmacao = input (" "); confirmacao = str(confirmacao)
-       #------------------------------------
-       dir_pseudo = dir_files + '/POTCAR'
-       shutil.copyfile(dir_codes + '/_info_pseudo.py', dir_pseudo + '/_info_pseudo.py')
-       os.chdir(dir_pseudo)
-       exec(open(dir_pseudo + '/_info_pseudo.py').read())
-       os.chdir(dir_samba)
-       #------------------
-
-       #-----------------------------------------------------
-       exec(open(dir_files + '/SAMBA_WorkFlow.input').read())
-       #-----------------------------------------------------
-       vacuo = vacuum
-       #-------------
-       dir_out   = dir_files + '/' + dir_o
-       #----------------------------------
-       task = []
-       for i in range(len(tasks)):
-           if (tasks[i] == 'a-scan' or tasks[i] == 'z-scan' or tasks[i] == 'xy-scan' or tasks[i] == 'xyz-scan' or tasks[i] == 'relax'):  task.append(tasks[i])
-           for j in range(len(type)):
-               if (type[j] == 'sem_SO'):  rot = ''
-               if (type[j] == 'com_SO'):  rot = '.SO'
-               if (tasks[i] != 'a-scan' and tasks[i] != 'z-scan' and tasks[i] != 'xy-scan' and tasks[i] != 'xyz-scan' and tasks[i] != 'relax'):  task.append(tasks[i] + rot)
-       #--------------------------------------------------------------------------------------------------------------------------------------------------------------------
-
-       #=============================================================
-       # Fixing the coordinates of POSCAR files in direct form ======
-       #=============================================================
-       dir_files_in = 'Structures'
-       exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
-       #=============================================================
-       exec(open(dir_codes + '/make_files.py').read())
-       #=============================================================
-
-
-    if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow_INPUTS')
-
-
-    print(" ")
-    print("=============")
-    print("Completed ===")
-    print("=============")
-    print(" ")
-
-if __name__ == '__main__':
-    main()