SAMBA-ilum 1.0.0.449__tar.gz → 1.0.0.451__tar.gz

{samba_ilum-1.0.0.449 → samba_ilum-1.0.0.451}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.449
+Version: 1.0.0.451
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.449 → samba_ilum-1.0.0.451}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.449
+Version: 1.0.0.451
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

samba_ilum-1.0.0.451/SAMBA_ilum.egg-info/SOURCES.txt

@@ -0,0 +1,174 @@
+LICENSE.txt
+README.md
+setup.cfg
+setup.py
+SAMBA_ilum.egg-info/PKG-INFO
+SAMBA_ilum.egg-info/SOURCES.txt
+SAMBA_ilum.egg-info/dependency_links.txt
+SAMBA_ilum.egg-info/entry_points.txt
+SAMBA_ilum.egg-info/requires.txt
+SAMBA_ilum.egg-info/top_level.txt
+samba_ilum/__init__.py
+samba_ilum/__main__.py
+samba_ilum/_Backup/samba_ilum_new/__init__.py
+samba_ilum/_Backup/samba_ilum_new/__main__.py
+samba_ilum/_Backup/samba_ilum_new/src/BZ_2D.py
+samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator.py
+samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup.py
+samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup_2.py
+samba_ilum/_Backup/samba_ilum_new/src/_info_pseudo.py
+samba_ilum/_Backup/samba_ilum_new/src/a-scan.py
+samba_ilum/_Backup/samba_ilum_new/src/a-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_new/src/bader
+samba_ilum/_Backup/samba_ilum_new/src/bader_poscar.py
+samba_ilum/_Backup/samba_ilum_new/src/bader_update.py
+samba_ilum/_Backup/samba_ilum_new/src/charge_transfer.py
+samba_ilum/_Backup/samba_ilum_new/src/chgsum.pl
+samba_ilum/_Backup/samba_ilum_new/src/contcar_update.py
+samba_ilum/_Backup/samba_ilum_new/src/data-base_json.py
+samba_ilum/_Backup/samba_ilum_new/src/data-base_union.py
+samba_ilum/_Backup/samba_ilum_new/src/energy_scan.py
+samba_ilum/_Backup/samba_ilum_new/src/hubbard_correction.py
+samba_ilum/_Backup/samba_ilum_new/src/job.py
+samba_ilum/_Backup/samba_ilum_new/src/kpoints.py
+samba_ilum/_Backup/samba_ilum_new/src/lattice_plot3d.py
+samba_ilum/_Backup/samba_ilum_new/src/make_files.py
+samba_ilum/_Backup/samba_ilum_new/src/output.py
+samba_ilum/_Backup/samba_ilum_new/src/potcar.py
+samba_ilum/_Backup/samba_ilum_new/src/vdW_DF.py
+samba_ilum/_Backup/samba_ilum_new/src/xy-scan.py
+samba_ilum/_Backup/samba_ilum_new/src/xy-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_new/src/xyz-scan.py
+samba_ilum/_Backup/samba_ilum_new/src/xyz-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_new/src/z-scan.py
+samba_ilum/_Backup/samba_ilum_new/src/z-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_a-scan
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader.SO
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands.SO
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos.SO
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_relax
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf.SO
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xy-scan
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xyz-scan
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_z-scan
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/vdw_kernel.bindat
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.location
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
+samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.spin
+samba_ilum/_Backup/samba_ilum_old/__init__.py
+samba_ilum/_Backup/samba_ilum_old/__main__.py
+samba_ilum/_Backup/samba_ilum_old/src/BZ_2D.py
+samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator.py
+samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator_backup.py
+samba_ilum/_Backup/samba_ilum_old/src/_info_pseudo.py
+samba_ilum/_Backup/samba_ilum_old/src/a-scan.py
+samba_ilum/_Backup/samba_ilum_old/src/a-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_old/src/bader
+samba_ilum/_Backup/samba_ilum_old/src/bader_poscar.py
+samba_ilum/_Backup/samba_ilum_old/src/bader_update.py
+samba_ilum/_Backup/samba_ilum_old/src/charge_transfer.py
+samba_ilum/_Backup/samba_ilum_old/src/chgsum.pl
+samba_ilum/_Backup/samba_ilum_old/src/contcar_update.py
+samba_ilum/_Backup/samba_ilum_old/src/data-base_json.py
+samba_ilum/_Backup/samba_ilum_old/src/data-base_union.py
+samba_ilum/_Backup/samba_ilum_old/src/energy_scan.py
+samba_ilum/_Backup/samba_ilum_old/src/hubbard_correction.py
+samba_ilum/_Backup/samba_ilum_old/src/job.py
+samba_ilum/_Backup/samba_ilum_old/src/kpoints.py
+samba_ilum/_Backup/samba_ilum_old/src/lattice_plot3d.py
+samba_ilum/_Backup/samba_ilum_old/src/make_files.py
+samba_ilum/_Backup/samba_ilum_old/src/output.py
+samba_ilum/_Backup/samba_ilum_old/src/potcar.py
+samba_ilum/_Backup/samba_ilum_old/src/vdW_DF.py
+samba_ilum/_Backup/samba_ilum_old/src/xy-scan.py
+samba_ilum/_Backup/samba_ilum_old/src/xy-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_old/src/xyz-scan.py
+samba_ilum/_Backup/samba_ilum_old/src/xyz-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_old/src/z-scan.py
+samba_ilum/_Backup/samba_ilum_old/src/z-scan_analysis.py
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_a-scan
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader.SO
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands.SO
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos.SO
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_relax
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf.SO
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xy-scan
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xyz-scan
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_z-scan
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/vdw_kernel.bindat
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.location
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
+samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.spin
+samba_ilum/src/BZ_2D.py
+samba_ilum/src/HeteroStructure_Generator.py
+samba_ilum/src/HeteroStructure_Generator_backup.py
+samba_ilum/src/HeteroStructure_Generator_backup_2.py
+samba_ilum/src/_info_pseudo.py
+samba_ilum/src/a-scan.py
+samba_ilum/src/a-scan_analysis.py
+samba_ilum/src/bader
+samba_ilum/src/bader_poscar.py
+samba_ilum/src/bader_update.py
+samba_ilum/src/charge_transfer.py
+samba_ilum/src/chgsum.pl
+samba_ilum/src/contcar_update.py
+samba_ilum/src/data-base_json.py
+samba_ilum/src/data-base_union.py
+samba_ilum/src/energy_scan.py
+samba_ilum/src/hubbard_correction.py
+samba_ilum/src/job.py
+samba_ilum/src/kpoints.py
+samba_ilum/src/lattice_plot3d.py
+samba_ilum/src/make_files.py
+samba_ilum/src/output.py
+samba_ilum/src/potcar.py
+samba_ilum/src/vdW_DF.py
+samba_ilum/src/xy-scan.py
+samba_ilum/src/xy-scan_analysis.py
+samba_ilum/src/xyz-scan.py
+samba_ilum/src/xyz-scan_analysis.py
+samba_ilum/src/z-scan.py
+samba_ilum/src/z-scan_analysis.py
+samba_ilum/src/INPUTS/INCAR_a-scan
+samba_ilum/src/INPUTS/INCAR_bader
+samba_ilum/src/INPUTS/INCAR_bader.SO
+samba_ilum/src/INPUTS/INCAR_bands
+samba_ilum/src/INPUTS/INCAR_bands.SO
+samba_ilum/src/INPUTS/INCAR_dos
+samba_ilum/src/INPUTS/INCAR_dos.SO
+samba_ilum/src/INPUTS/INCAR_relax
+samba_ilum/src/INPUTS/INCAR_scf
+samba_ilum/src/INPUTS/INCAR_scf.SO
+samba_ilum/src/INPUTS/INCAR_xy-scan
+samba_ilum/src/INPUTS/INCAR_xyz-scan
+samba_ilum/src/INPUTS/INCAR_z-scan
+samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/src/INPUTS/vdw_kernel.bindat
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin

{samba_ilum-1.0.0.449/samba_ilum → samba_ilum-1.0.0.451/samba_ilum/_Backup/samba_ilum_new}/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.449'
+version = '1.0.0.445'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.449/samba_ilum → samba_ilum-1.0.0.451/samba_ilum/_Backup/samba_ilum_new}/src/HeteroStructure_Generator.py

@@ -1228,18 +1228,8 @@ if (n_test == 1):
                  V1 = 0.5*B1; V2 = 0.5*B2
                  if (n_Lattice == 3):  V3 = 0.5*B3
               #-----------------------------------
-              u = V1/np.linalg.norm(V1)
-              v = V2/np.linalg.norm(V2)
-              dot_product = np.dot(u, v)
-              #-------------------------
-              if (dot_product < -1.0 and dot_product > -1.001):  dot_product = -1.0
-              if (dot_product > +1.0 and dot_product < +1.001):  dot_product = +1.0
-              #--------------------------------------------
-              angle0 = np.arccos(dot_product) / np.pi * 180
-              #--------------------------------------------
-              cross_product = np.cross(V1, V2)
-              if (cross_product < 0): angle0 = -angle0
-              angle0 = round(angle0, 3)
+              angle = np.arctan2(np.cross(V1, V2), np.dot(V1, V2))  # ângulo de radianos
+              angle0 = np.degrees(angle)
               if (abs(angle0) == 0.0):  angle0 = 0.0
               #-----------------------------------------------------------------
               # if (angle0 < 10):                    angle1 = '00' + str(angle0)
@@ -1251,18 +1241,8 @@ if (n_test == 1):
               angle1 = str(angle0)
               #=================================================================
               if (n_Lattice == 3):
-                 u = V1/np.linalg.norm(V1)
-                 v = V2/np.linalg.norm(V3)
-                 dot_product = np.dot(u, v)
-                 #-------------------------
-                 if (dot_product < -1.0 and dot_product > -1.001):  dot_product = -1.0
-                 if (dot_product > +1.0 and dot_product < +1.001):  dot_product = +1.0
-                 #--------------------------------------------
-                 angle2 = np.arccos(dot_product) / np.pi * 180
-                 #--------------------------------------------
-                 cross_product = np.cross(V1, V3)
-                 if (cross_product < 0): angle2 = -angle2
-                 angle2 = round(angle2, 3)
+                 angle = np.arctan2(np.cross(V1, V3), np.dot(V1, V3))  # ângulo de radianos
+                 angle2 = np.degrees(angle)
                  if (abs(angle2) == 0.0):  angle2 = 0.0
                  #-----------------------------------------------------------------
                  # if (angle2 < 10):                    angle3 = '00' + str(angle2)
@@ -1328,34 +1308,28 @@ if (n_test == 1):
                  mod_B2 = np.linalg.norm(B2)
                  Area1 = np.linalg.norm(np.cross(A1, B1))
                  Area2 = np.linalg.norm(np.cross(A2, B2))
-                 angle_1 = np.arccos(np.dot(A1,B1)/(mod_A1*mod_B1))
-                 angle_2 = np.arccos(np.dot(A2,B2)/(mod_A2*mod_B2))
+                 angle_1 = np.arctan2(np.cross(A1, B1), np.dot(A1, B1))  # ângulo de radianos
+                 angle_2 = np.arctan2(np.cross(A2, B2), np.dot(A2, B2))  # ângulo de radianos
                  if (n_Lattice == 3):
                     mod_A3 = np.linalg.norm(A3)
                     mod_B3 = np.linalg.norm(B3)
                     Area3 = np.linalg.norm(np.cross(A3, B3))
-                    angle_3 = np.arccos(np.dot(A3,B3)/(mod_A3*mod_B3))
+                    angle_3 = np.arctan2(np.cross(A3, B3), np.dot(A3, B3))  # ângulo de radianos
 
                  #------------------------------------------------------------------------------------------------------------------------
                  # Utilização de vetores temporários (A,B) a fim de auxilizar na criação da célula intermediária -------------------------
+                 # Por simplicidade, os vetores temp_A2 e temp_A3 são alinhados ao vetor A1, com temp_B2 e temp_B3 obtidos por rotação ---
                  #------------------------------------------------------------------------------------------------------------------------
-                 cos = np.cos(angle0); sin = np.sin(angle0)
-                 matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                 temp_A2 = matriz_rotacao @ A2                          # Rotacionando o vetor A2 por angle0, para coincidir com a região do vetor A1
-                 #----------------------------
+                 temp_A2 = (A1/mod_A1)*mod_A2
                  cos = np.cos(angle_2); sin = np.sin(angle_2)
                  matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                 temp_B2 = matriz_rotacao @ ((temp_A2/mod_A2)*mod_B2)   # Usando a direção do vetor A2 rotacionado para criar B2 rotacionado 
-                 #---------------------------------------------------
+                 temp_B2 = matriz_rotacao @ ((A1/mod_A1)*mod_B2)
+                 #----------------------------------------------------
                  if (n_Lattice == 3):
-                    cos = np.cos(angle2); sin = np.sin(angle2)
-                    matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                    temp_A3 = matriz_rotacao @ A3                          # Rotacionando o vetor A3 por angle2, para coincidir com a região do vetor A1
-                    #----------------------------
+                    temp_A3 = (A1/mod_A1)*mod_A3
                     cos = np.cos(angle_3); sin = np.sin(angle_3)
                     matriz_rotacao = np.array([[cos, -sin], [sin, cos]])
-                    temp_B3 = matriz_rotacao @ ((temp_A3/mod_A3)*mod_B3)   # Usando a direção do vetor A3 rotacionado para criar B3 rotacionado 
-
+                    temp_B3 = matriz_rotacao @ ((A1/mod_A1)*mod_B3)
                  #-------------------------------------------------------
                  # Vetores que definem a célula intermediária -----------
                  #-------------------------------------------------------
@@ -1368,17 +1342,7 @@ if (n_test == 1):
                  mod_A_int = np.linalg.norm(A_int)
                  mod_B_int = np.linalg.norm(B_int)
                  Area_int = np.linalg.norm(np.cross(A_int, B_int))
-                 #================================================
-                 u = A_int/np.linalg.norm(A_int)
-                 v = B_int/np.linalg.norm(B_int)
-                 dot_product = np.dot(u, v)
-                 if (dot_product < -1.0 and dot_product > -1.001):  dot_product = -1.0
-                 if (dot_product > +1.0 and dot_product < +1.001):  dot_product = +1.0
-                 angle_int = np.arccos(dot_product) / np.pi * 180
-                 cross_product = np.cross(A_int, B_int)
-                 if (cross_product < 0): angle_int = -angle_int
-                 angle_int = round(angle_int, 3)
-                 if (abs(angle_int) == 0.0):  angle_int = 0.0
+                 angle_int = np.arccos(np.dot(A_int,B_int)/(mod_A_int*mod_B_int))
 
                  #------------------------------------------------------------------------------------------------------------------------
                  # Utilização de vetores temporários (A,B) a fim de estimar a deformação sofrida pelas células originais -----------------

samba_ilum-1.0.0.451/samba_ilum/_Backup/samba_ilum_old/__init__.py

@@ -0,0 +1,5 @@
+# SAMBA_ilum Copyright (C) 2024 - Closed source
+
+
+
+

samba_ilum-1.0.0.451/samba_ilum/_Backup/samba_ilum_old/__main__.py

@@ -0,0 +1,285 @@
+# SAMBA_ilum Copyright (C) 2024 - 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 = '1.0.0.444'
+
+print(" ")
+print("=============================================================")
+print(f'SAMBA_ilum v{version} Copyright (C) 2024 --------------------')
+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'                                                       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("# O que deseja executar ? ============================================")
+   print("# ====================================================================")
+   print("# [0] Gerar inputs de execução do SAMBA                               ")
+   print("# --------------------------------------------------------------------")
+   print("# [1] Gerador de Heteroestruturas                                     ")
+   print("# [2] WorkFlow: High Throughput DFT (inputs + job)                    ")
+   print("# --------------------------------------------------------------------")
+   print("# [3] Personalizar inputs internos do WorkFlow (pasta INPUTS)         ")
+   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("Arquivo SAMBA_HeteroStructure.input ==========================")
+      print("Arquivo SAMBA_HeteroStructure.input gerado !!! ===============")
+      print("--------------------------------------------------------------")
+      print("Configure o arquivo SAMBA_HeteroStructure.input e execute o --")
+      print("                                           código novamente --")
+      print("==============================================================")
+      print(" ")
+      #--------------------------------------------------------
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+      sys.exit()
+      #---------
+
+   #------------------------------------------------------------
+   exec(open(dir_files + '/SAMBA_HeteroStructure.input').read())
+   #------------------------------------------------------------
+
+
+   if (loop_ht == 1):
+      #--------------
+      n_Lattice = 2
+      #-------------------------------------------------------------------------------
+      # Verificando a existência do arquivo 'check_list_loop.txt' não vazio ----------
+      #-------------------------------------------------------------------------------
+      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 = []                      # Lista para armazenar os elementos únicos
+      for elemento in bilayer_materials:          
+          elem_ordenado = tuple(sorted(elemento))     # Ordena os elementos (ignorando as permutações)
+          if elem_ordenado not in vistos:
+              new_bilayer_materials.append(elemento)  # Adicionando os elementos que não possuem permutações
+              vistos.add(elem_ordenado)
+      bilayer_materials = new_bilayer_materials       # Salvando a nova lista coma as permutações removidas
+      #-------------------------------------------------------
+      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) ):
+             #------------------------------------------------------------------------
+             # Chek_List do loop das Heteroestrutura ---------------------------------
+             #------------------------------------------------------------------------
+             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("Arquivo SAMBA_WorkFlow.input =================================")
+      print("Arquivo SAMBA_WorkFlow.input gerado !!! ======================")
+      print("--------------------------------------------------------------")
+      print("Configure o arquivo SAMBA_WorkFlow.input e execute o código --")
+      print("                                                  novamente --")
+      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('Atenção: -----------------------------------------')
+      print('Pasta POTCAR e arquivos POTCAR_[ion] ausentes  ---')
+      print('Insira e depois aperte [ENTER] para prosseguir ---')
+      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())
+   #-----------------------------------------------------
+   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)
+   #--------------------------------------------------------------------------------------------------------------------------------------------------------------------
+   exec(open(dir_codes + '/make_files.py').read())
+   #----------------------------------------------
+
+
+if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow_INPUTS')
+
+
+print(" ")
+print("=============")
+print("Concluido ===")
+print("=============")
+print(" ")