SAMBA-ilum 1.0.0.509__tar.gz → 1.0.0.510__tar.gz

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.509
+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-1.0.0.509 → samba_ilum-1.0.0.510}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.509
+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-1.0.0.509 → samba_ilum-1.0.0.510}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -12,7 +12,6 @@ samba_ilum/__init__.py
 samba_ilum/__main__.py
 samba_ilum/src/BZ_2D.py
 samba_ilum/src/HeteroStructure_Generator.py
-samba_ilum/src/HeteroStructure_Generator_OLD.py
 samba_ilum/src/_info_pseudo.py
 samba_ilum/src/a-scan.py
 samba_ilum/src/a-scan_analysis.py

samba_ilum-1.0.0.510/samba_ilum/__init__.py

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

{samba_ilum-1.0.0.509 → 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 = '1.0.0.509'
+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-1.0.0.509 → 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)

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 
 # from pymatgen.io.vasp import Poscar

samba_ilum-1.0.0.510/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -0,0 +1,62 @@
+# SAMBA Copyright (C) 2025 - Closed source
+
+#=========================================================================================================================
+# Important notes !!! ====================================================================================================
+#=========================================================================================================================
+# Use only 2D lattices whose vectors (A1,A2) lie in the KxKy plane, and whose vector A3 lies in the z-axis direction -----
+# A1 = (A1x, A1y, 0.0)  |  A2 = (A2x, A2y, 0.0)  |  A3 = (0.0, 0.0, A3z)
+#-------------------------------------------------------------------------------------------------------------------------
+# Use a 2D unit cell for each material, non-unit cells limit the number of structures generated, in addition to introducing
+# "slowness" in the code execution ---------------------------------------------------------------------------------------
+#=========================================================================================================================
+
+#=========================================================================================================================
+# Tuning parameters: =====================================================================================================
+#=========================================================================================================================
+dir_o = 'Structures'                   # Heterostructures Output Directory
+dir_poscar = 'POSCAR'                  # Location directory of POSCAR files to be used
+
+#=============================================================================================================
+# Enable or Disable code execution in Loop: functional only to generate bilayers (n_Lattice = 2) =============
+#=============================================================================================================
+loop_ht = 0                            # [0] Disables; [1] Enables the loop, generating heterostructures for all combinations of
+                                       #                                    POSCAR files contained in the "dir_poscar" directory
+#===============================================================
+# Parameters if the loop is Disabled ===========================
+#===============================================================
+if (loop_ht == 0):
+   n_Lattice = 2                       # number of materials to be stacked, use 2 or 3.
+   Lattice1  = 'C2.vasp'               # 1st Material "Substrate: Material initially kept fixed
+   Lattice2  = 'hBN.vasp'              # 2nd Material "Material to be deposited on the Substrate"
+   Lattice3  = 'SnTe.vasp'             # 3rd Material "Material to be deposited on the 2nd Material"
+
+#===============================================================
+# Other parameters =============================================
+#===============================================================
+separacao1 = 3.00                      # Separation distance (in Angs.) between the 1st and 2nd material.
+separacao2 = 3.00                      # Separation distance (in Angs.) between the 2nd and 3rd material.
+vacuum     = 15.0                      # Vacuum (in Angs.) to be introduced into the Heterostructure cell.
+#----------------------------------
+cell_fator = [10, 10]                  # Multiplication factor of the unit cell as a function of vectors A1, A2.
+                                       # Note: Very high values ​​can lead to excessive code slowness.
+#----------------------------------
+crit_mod_vector  = 3                   # Percentage variation % of the module between the vectors (A and B) of the lattices: A1_with_A2 and B1_with_B2
+crit_distorc_lattice = 3               # Percentage variation % of the module between the vectors (A and B) of the same lattice: A1_with_B1 and A2_with_B2
+crit_angle_perc = 2                    # Percentage variation % of the angle formed between the vectors (A and B) of the lattices: Theta1_with_Theta2
+crit_angle_diff = 2                    # Variation (in module) of the angle in degrees (º) formed between the vectors (A and B) of the lattices: Theta1_with_Theta2
+crit_area = 5                          # Percentage variation % of the area of ​​the lattices that will make up the Heterostructure: Area1_with_Area2
+#----------------------------------
+ions_crit_i = 1                        # Criterion for the minimum number of atoms allowed in the Heterostructure.
+ions_crit_f = 100                      # Criterion for the maximum number of atoms allowed in the Heterostructure.
+                                       # Note: When looping many structures, I advise sweeping small ranges of ions for example: (1, 10); (10, 20); (50,60)
+#----------------------------------
+                                       # By default we will always have: angle > 0.0 and angle < 180.0
+angle_min = 15.0                       # Minimum opening angle between vectors A1 and A2
+angle_max = 165.0                      # Maximum opening angle between vectors A1 and A2
+#----------------------------------
+mismatch_type = 0                      # Applied deformation: [0] Distributed proportionally among the materials
+                                       #                      [1], [2] or [3] keeps the 1st, 2nd or 3rd material fixed, deforming the others.
+#----------------------------------    
+rot_angle_calc = 'center_cell'         # 'center_cell', 'A1' or 'A2': Vector with respect to which the rotation angle between the materials is calculated  
+#----------------------------------
+

samba_ilum-1.0.0.510/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -0,0 +1,82 @@
+# SAMBA Copyright (C) 2025 - Closed source
+
+
+#=======================================================
+# Python virtual environment directory -----------------
+dir_virtual_python = '/home/dlelis/codes/python_virtual'
+#=======================================================
+# Workflow Output Directory ----------------------------
+dir_o = 'WorkFlow_output'
+#=======================================================
+# information to be added to the database --------------
+replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
+#=======================================================
+
+
+#=======================================================
+type_lattice = 2                            # [1] 1D lattices (Periodic in X);   [2] 2D lattices (Periodic in XY);   [3] 3D lattices - Bulk
+#=======================================================
+tasks = ['relax', 'scf', 'bands', 'dos']    # tasks = ['z-scan', 'xy-scan', 'relax', 'scf', 'bands', 'dos', 'bader']
+type  = ['sem_SO','com_SO']                 # type  = ['sem_SO','com_SO']
+#=======================================================
+ispin = 2                 # [1] for non-spin-polarized calculation; [2] for spin-polarized calculation
+#=======================================================
+dipol = 'none'            # Use the options:  'none',  'center_cell'  or  'center_mass'
+#=======================================================
+magnet_mode = 'default'   # Use the options:  'default',  'MAGMOM=0'  or  'NUPDOWN=0'
+#=======================================================
+U_correction = 0          # Hubbard Correction (U): [0] to disable, [1] to enable
+#=======================================================
+vdW = 0               # Van der Waals correction used:  [0] disables van der Waals correction.
+                      # Correction applied to all calculations (with and without OS)
+#-------------------------------------------------------
+vdWDF = 'none'        # Non-local functional vdW_DF used: 'none' disables the non-local functional vdW_DF.
+                      # Choice: 'none', 'DF', 'DF2', 'optPBE', 'optB88', 'optB86b', 'rev-DF2', 'DF-cx', 'DF3-opt1', 'DF3-opt2', 'rVV10', 'SCAN+rVV10', 'r2SCAN+rVV10', 'PBE+rVV10L'
+                      # Note:  Functional applied only in structural optimization calculations ('xyz-scan', 'xy-scan', 'z-scan', 'a-scan', 'relax')
+                      # Note:  vdW != 0 will override any choice of vdWDF
+#=======================================================
+ENCUT_min = 500       # Minimum value for cut-off energy in eV
+                      # Note:  If (ENCUT_min < ENCUT*encut_factor), then ENCUT_min = ENCUT*encut_factor
+                      #            ENCUT refers to the highest cutting energy value present in the POTCAR file
+fator_encut = 1.3     # Multiplication factor for the criterion of the cutting energy used
+#=======================================================
+type_k_dens  = 1      # [1] KPOINTS (Monkhorst-Pack);   [2] KPOINTS (Gamma);   [3] INCAR (KSPACING Monkhorst-Pack);   [4] INCAR (KSPACING Gamma)
+k_dens_relax = 12     # Relaxation calculation:             number of k-points per Å^-1
+k_dens_scf   = 12     # Self-consistent calculation (scf):  number of k-points per Å^-1
+k_dens_dos   = 12     # DOS Calculation:                    number of k-points per Å^-1
+k_dens_bader = 12     # Bader Charge Calculation:           number of k-points perr Å^-1
+n_kpoints    = 50     # Band calculation (nscf):            number of k-points in each section of the band plot
+nions_split  = 100    # number of ions in the POSCAR file, so that the band calculation is performed in steps (split)
+vacuo        = 15.0   # Vacuum applied to Heterostructure
+NCORE        = 8      # Number of "cores" per "node"
+
+
+#============================
+# a-scan parameters =========
+# Functional for 3D bulk ====
+#============================
+k_dens_a_scan = 6       # a-scan calculation: number of k-points per Å-1
+factor_var    = 5       # % variation of the lattice parameter (modulo the smallest lattice vector)
+
+
+#============================
+# z-scan parameters =========
+#============================
+k_dens_z_scan = 6        # z-scan calculation: number of k-points per Å-1
+
+
+#============================
+# xy-scan parameters ========
+#============================
+k_dens_xy_scan = 6                                                                    # xy-scan calculation: number of k-points per Å-1
+r_displacement_A1 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A1 (2nd material)
+r_displacement_A2 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A2 (2nd material)
+
+
+#============================
+# xyz-scan parameters =======
+#============================
+k_dens_xyz_scan = 6                                       # xyz-scan calculation: number of k-points Å-1
+displacement_Z = [1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5]      # Vertical separation (z-axis) between layers
+displacement_xyz_A1 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A1 (2nd material)
+displacement_xyz_A2 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A2 (2nd material)

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/_info_pseudo.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 
 import os
@@ -6,7 +6,7 @@ import os
 cut_off_energy = open('cut_off_energy.py', "w")
 
 #---------------------------------------------------------
-# Listando os arquivos presentes no diretório 'POTCAR' ---
+# Listing files present in the 'POTCAR' directory --------
 #---------------------------------------------------------
 files = os.listdir()
 #-------------------

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/a-scan.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 
 import numpy as np
@@ -6,12 +6,12 @@ import shutil
 import os
 
 
-vacuo = replace_vacuo             # Vacuo mínimo aplicado a Heteroestrutura
-factor_var = replace_factor_var   # Variação percentual do parâmetro de rede (módulo do menor vetore de rede)
+vacuo = replace_vacuo             # Minimum vacuum applied to heterostructure
+factor_var = replace_factor_var   # Percentage change in network parameter (modulo the smallest lattice vector)
 
 
 #----------------------------------------------------------------------------
-# Função para listar todas as pastas dentro de um dado diretório ------------
+# Function to list all folders within a given directory ---------------------
 #----------------------------------------------------------------------------
 def list_folders(dir):
    l_folders = [name for name in os.listdir(dir) if os.path.isdir(os.path.join(dir, name))]
@@ -22,7 +22,7 @@ dir = os.getcwd()
 
 
 #==========================================================================
-# Obtendo os vetores de rede da Heteroestrutura ===========================
+# Obtaining the Heterostructure Lattice Vectors ===========================
 #==========================================================================
 contcar = open('CONTCAR', "r")
 #-----------------------------
@@ -40,9 +40,9 @@ contcar.close()
 #--------------
 
 
-#==========================================================================
-# Adotando o parâmetro de rede como o módulo do menor vetor de rede =======
-#==========================================================================
+#=====================================================================================
+# Adopting the lattice parameter as the modulus of the smallest lattice vector =======
+#=====================================================================================
 A1 = np.array([float(A1x), float(A1y), float(A1z)]);  module_a1 = float(np.linalg.norm(A1))
 A2 = np.array([float(A2x), float(A2y), float(A2z)]);  module_a2 = float(np.linalg.norm(A2))
 A3 = np.array([float(A3x), float(A3y), float(A3z)]);  module_a3 = float(np.linalg.norm(A3))
@@ -63,9 +63,9 @@ A3x = A3x/param;  A3y = A3y/param;  A3z = A3z/param
 #--------------------------------------------------
 
 
-#==================================================
-# Verificando o passo atual do cálculo ============
-#==================================================
+#===================================================
+# Checking the current calculation step ============
+#===================================================
 file = open('check_steps.txt', "r")
 VTemp = file.readline()
 step = int(VTemp)
@@ -101,7 +101,7 @@ if (step > 1):
 
 
 #============================================================
-# Gerando os arquivos POSCAR para cada valor de a (param) ===
+# Generating POSCAR files for each value of a (param) =======
 #============================================================
 
 for param in a_scan:

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/a-scan_analysis.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 
 from scipy.interpolate import interp1d
@@ -9,7 +9,7 @@ import os
 
 
 #==========================================================================
-# Obtendo os vetores de rede da Heteroestrutura ===========================
+# Obtaining the Heterostructure Lattice Vectors ===========================
 #==========================================================================
 poscar = open('POSCAR.0', "r")
 #-----------------------------
@@ -23,9 +23,9 @@ poscar.close()
 #-------------
 
 
-#==========================================================================
-# Adotando o parâmetro de rede como o módulo do menor vetor de rede =======
-#==========================================================================
+#=====================================================================================
+# Adopting the lattice parameter as the modulus of the smallest lattice vector =======
+#=====================================================================================
 A1 = np.array([float(A1x), float(A1y), float(A1z)]);  module_a1 = float(np.linalg.norm(A1))
 A2 = np.array([float(A2x), float(A2y), float(A2z)]);  module_a2 = float(np.linalg.norm(A2))
 A3 = np.array([float(A3x), float(A3y), float(A3z)]);  module_a3 = float(np.linalg.norm(A3))
@@ -42,9 +42,9 @@ if (module_a2 < module_a1):
 #-----------------
 
 
-#===================================================
-# Extraindo informações ============================
-#===================================================
+#====================================================
+# Extracting information ============================
+#====================================================
 shutil.copy('energy_scan.txt', 'a-scan.dat')
 #-------------------------------------------
 file0 = np.loadtxt('a-scan.dat')
@@ -72,7 +72,7 @@ shutil.copyfile(str(a_opt) + '/CONTCAR', 'CONTCAR')
 
 """
 #=======================================
-# Interpolando os dados do a-scan ======
+# Interpolating a-scan data ============
 #=======================================
 n_d = 250
 #--------
@@ -82,14 +82,14 @@ y_interp = f(x_interp)
 """
 
 
-#============================================
-# Reordenando as listas date_a e date_E =====
-#============================================
-listas_combinadas = list(zip(date_a, date_E))    # Combinando as listas
-listas_ordenadas = sorted(listas_combinadas)     # Ordenando as listas combinadas com base nos elementos da primeira lista
-new_date_a, new_date_E = zip(*listas_ordenadas)  # Separando as listas
-new_date_a = list(new_date_a)                    # Convertendo para o formato de lista
-new_date_E = list(new_date_E)                    # Convertendo para o formato de lista
+#=============================================
+# Reordering the lists date_a and date_E =====
+#=============================================
+listas_combinadas = list(zip(date_a, date_E))    # Combining the lists
+listas_ordenadas = sorted(listas_combinadas)     # Sorting the combined lists based on the elements of the first list
+new_date_a, new_date_E = zip(*listas_ordenadas)  # Separating the lists
+new_date_a = list(new_date_a)                    # Converting to list format
+new_date_E = list(new_date_E)                    # Converting to list format
 #============================================
 
 

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/bader_poscar.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 
 #---------------------------------------
@@ -32,8 +32,9 @@ for m in range(n_Lattice):
 os.mkdir(dir_task + '/Charge_transfer')
 os.mkdir(dir_task + '/Charge_transfer' + '/inputs')
 shutil.copyfile(dir_codes + '/INPUTS/inputs_VASProcar/input.vasprocar.chgcar', dir_task + '/Charge_transfer' + '/inputs' + '/input.vasprocar.chgcar')
+
 #---------------------------------------------------------------------------------------------------------------
-# Atualizando o arquivo input.vasprocar.chgcar -----------------------------------------------------------------
+# Updating the input.vasprocar.chgcar file ---------------------------------------------------------------------
 #---------------------------------------------------------------------------------------------------------------
 with open(dir_task + '/Charge_transfer' + '/inputs/input.vasprocar.chgcar', "r") as file:  content = file.read()
 content = content.replace('replace_nfiles', str(n_Lattice +1))

{samba_ilum-1.0.0.509 → samba_ilum-1.0.0.510}/samba_ilum/src/bader_update.py

@@ -1,4 +1,4 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
+# SAMBA_ilum Copyright (C) 2025 - Closed source
 
 import shutil