SAMBA-ilum 1.1.0.1__tar.gz → 1.1.0.102__tar.gz

{samba_ilum-1.1.0.1 → samba_ilum-1.1.0.102}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.1
+Version: 1.1.0.102
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.1 → samba_ilum-1.1.0.102}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.1
+Version: 1.1.0.102
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.1 → samba_ilum-1.1.0.102}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.1.0.001'
+version = '1.1.0.102'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.1.0.1 → samba_ilum-1.1.0.102}/samba_ilum/src/HeteroStructure_Generator.py

@@ -349,12 +349,13 @@ for k in range(n_Lattice):
             number += 1;  cell_write = 0
             porc = (number/n_passos)*100        
             #---------------------------
-            if (porc >= temp and porc <= 100):
-               print(f'Progress  {porc:>3,.0f}%')                 
-               number += 1
-               if (number == 1): temp = 1
-               if (number == 2): temp = 5
-               if (number >= 3): temp = temp + 5
+            if porc >= temp:
+               bar_length = 50
+               filled_length = int(bar_length * porc // 100)
+               bar = '#' * filled_length + '-' * (bar_length - filled_length)
+               print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+               sys.stdout.flush()
+               temp += 1 # Atualiza a cada 1%
 
             #------------------------------------------------------------------------------
             v1x = float(vx[i]); v1y = float(vy[i]); v1z = float(vz[i]); d1 = float(dist[i])
@@ -425,6 +426,10 @@ for k in range(n_Lattice):
                                    cell_Lattice.close()  
                except Exception as e:
                    0 == 0
+    #-----------------------------------------
+    print(f"\rProgress completed !{' ' * 60}")
+    #-----------------------------------------
+
 
     files = os.listdir(diret + dir_cells_Lattice)
     #--------------------------------------------
@@ -522,13 +527,21 @@ print(f'Step {n}: Analyzing lattices matches (1st and 2nd materials) ===')
 print(f'==============================================================')
 
 files = os.listdir(diret + 'cells_Lattice1')
-#===========================================
+#=============================================
+temp = 1.0; number = -1; n_passos = len(files)
+#-----------------------
 for s in range(len(files)):
-    #---------------------------------
-    print(f'Progress {s+1}/{len(files)}') 
-    #---------------------------------
-    cont = 0
-    #-------
+    #----------------------
+    number += 1; cont = 0
+    porc = (number/(s+1))*100        
+    #-------------------------
+    if porc >= temp:
+       bar_length = 50
+       filled_length = int(bar_length * porc // 100)
+       bar = '#' * filled_length + '-' * (bar_length - filled_length)
+       print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+       sys.stdout.flush()
+       temp += 1
 
     if (n_Lattice == 2):  
        if os.path.isfile(diret + 'cells_Lattice1' + '/' + files[s]):
@@ -636,7 +649,9 @@ for s in range(len(files)):
                               #===============================================================================
        #-----------------
        Structures.close()
-       #-----------------
+#-----------------------------------------
+print(f"\rProgress completed !{' ' * 60}")
+#-----------------------------------------
 
 
 if (n_Lattice == 3):
@@ -655,9 +670,21 @@ if (n_Lattice == 3):
           os.remove(diret + 'Matching_Lattices' + '/' + files[s])
 
    #==============================================
-   files = os.listdir(diret + 'Matching_Lattices')
+   temp = 1.0; number = -1; n_passos = len(files)
+   #-----------------------
    for s in range(len(files)):
-       cont = 0
+       #----------------------
+       number += 1; cont = 0
+       porc = (number/(s+1))*100        
+       #-------------------------
+       if porc >= temp:
+          bar_length = 50
+          filled_length = int(bar_length * porc // 100)
+          bar = '#' * filled_length + '-' * (bar_length - filled_length)
+          print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+          sys.stdout.flush()
+          temp += 1
+
        #-----------------------------------------------------------------------------------------------
        files_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
        #-----------------------------------------------------------------------------------------------
@@ -666,9 +693,6 @@ if (n_Lattice == 3):
              cont = 1
              #-------
 
-       #------------------------------------
-       print(f'Progress {s+1}/{len(files)}')
-       #------------------------------------
        if (cont == 1):
           #-----------------------------------------------------------------
           temp_area = files[s].replace('.dat', '').replace('_', ' ').split()
@@ -761,7 +785,9 @@ if (n_Lattice == 3):
           Structures.close()
        #------------------------------------------------------
        os.remove(diret + 'Matching_Lattices' + '/' + files[s])
-       #------------------------------------------------------
+   #----------------------------------------------------------
+   print(f"\rProgress completed !{' ' * 60}")
+   #-----------------------------------------
 
 
 #==============================================
@@ -877,9 +903,21 @@ print(f'Step {n}: Writing the POSCAR files for the {n_Lattice} material lattices
 print(f'================================================================')
 
 if (n_test == 1):
+   temp = 1.0; number = -1; n_passos = len(dir_matchings)
+   #-----------------------
    for s in range(len(dir_matchings)):
-       #-----------------------------------------
-       print(f'Progress {s+1}/{len(dir_matchings)}') 
+       #----------------------
+       number += 1; cont = 0
+       porc = (number/(s+1))*100        
+       #-------------------------
+       if porc >= temp:
+          bar_length = 50
+          filled_length = int(bar_length * porc // 100)
+          bar = '#' * filled_length + '-' * (bar_length - filled_length)
+          print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+          sys.stdout.flush()
+          temp += 1
+
        #------------------------------------------------
        dir_temp_m = dir_matchings[s].replace('.dat', '')
        #------------------------------------------------
@@ -939,6 +977,9 @@ if (n_test == 1):
                    print(f"error detected: {e}")
 
            match.close()
+   #-----------------------------------------
+   print(f"\rProgress completed !{' ' * 60}")
+   #-----------------------------------------
 
 
 n += 1
@@ -949,9 +990,21 @@ print(f'Step {n}: Writing the Heterostructures POSCAR files ===========')
 print(f'=============================================================')  
 
 if (n_test == 1):
+   temp = 1.0; number = -1; n_passos = len(dir_matchings)
+   #-----------------------
    for s in range(len(dir_matchings)):
-       #-----------------------------------------
-       print(f'Progress {s+1}/{len(dir_matchings)}') 
+       #----------------------
+       number += 1; cont = 0
+       porc = (number/(s+1))*100        
+       #-------------------------
+       if porc >= temp:
+          bar_length = 50
+          filled_length = int(bar_length * porc // 100)
+          bar = '#' * filled_length + '-' * (bar_length - filled_length)
+          print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+          sys.stdout.flush()
+          temp += 1
+
        #------------------------------------------------
        dir_temp_m = dir_matchings[s].replace('.dat', '')
        #------------------------------------------------
@@ -1384,6 +1437,9 @@ if (n_test == 1):
                  #----------------------------------------------------------------------------------------------------
                  if (dist_1 > crit_distorc_lattice or dist_2 > crit_distorc_lattice or dist_3 > crit_distorc_lattice):
                     os.remove(diret2 + dir_temp_m + '/POSCAR_' + str(i+1) + '.vasp')
+   #-----------------------------------------
+   print(f"\rProgress completed !{' ' * 60}")
+   #-----------------------------------------
 
 
 #=====================================================================
@@ -1414,9 +1470,21 @@ print(f'====================================')
 files0 = os.listdir(diret2)
 n_exclusion = 0
 
+temp = 1.0; number = -1; n_passos = len(files0)
+#---------------------------
 for s in range(len(files0)):
-    #----------------------------------
-    print(f'Progress {s+1}/{len(files0)}') 
+    #-----------------------
+    number += 1; cont = 0
+    porc = (number/(s+1))*100        
+    #-------------------------
+    if porc >= temp:
+       bar_length = 50
+       filled_length = int(bar_length * porc // 100)
+       bar = '#' * filled_length + '-' * (bar_length - filled_length)
+       print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+       sys.stdout.flush()
+       temp += 1
+
     #---------------------
     dir_temp_m = files0[s]
     #---------------------
@@ -1449,6 +1517,9 @@ for s in range(len(files0)):
 
     for i in range(len(files)):
         os.remove(diret2 + files0[s] + '/' + 'temp_' + str(i+1) + '.vasp')
+#-----------------------------------------
+print(f"\rProgress completed !{' ' * 60}")
+#-----------------------------------------
 
 #---------------
 n_structures = 0
@@ -1497,9 +1568,21 @@ print(f'======================================')
 files0 = os.listdir(diret2)
 n_exclusion = 0
 
+temp = 1.0; number = -1; n_passos = len(files0)
+#---------------------------
 for s in range(len(files0)):
-    #----------------------------------
-    print(f'Progress {s+1}/{len(files0)}') 
+    #-----------------------
+    number += 1; cont = 0
+    porc = (number/(s+1))*100        
+    #-------------------------
+    if porc >= temp:
+       bar_length = 50
+       filled_length = int(bar_length * porc // 100)
+       bar = '#' * filled_length + '-' * (bar_length - filled_length)
+       print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+       sys.stdout.flush()
+       temp += 1
+
     #---------------------
     dir_temp_m = files0[s]
     #-------------------------------------
@@ -1586,6 +1669,9 @@ for s in range(len(files0)):
                               if os.path.exists(diret2 + files0[s] + '/' + files[j]):
                                  os.remove(diret2 + files0[s] + '/' + files[j])
                                  n_exclusion += 1
+#-----------------------------------------
+print(f"\rProgress completed !{' ' * 60}")
+#-----------------------------------------
 
 #---------------
 n_structures = 0
@@ -1644,9 +1730,21 @@ while n_exclusion_cont != 2:
    files = os.listdir(diret2)
    n_exclusion = 0
 
+   temp = 1.0; number = -1; n_passos = len(files)
+   #--------------------------
    for i in range(len(files)):
-       #---------------------------------
-       print(f'Progress {i+1}/{len(files)}') 
+       #----------------------
+       number += 1; cont = 0
+       porc = (number/(s+1))*100        
+       #-------------------------
+       if porc >= temp:
+          bar_length = 50
+          filled_length = int(bar_length * porc // 100)
+          bar = '#' * filled_length + '-' * (bar_length - filled_length)
+          print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+          sys.stdout.flush()
+          temp += 1
+ 
        #----------------
        files_delete = []
        #------------------------------------
@@ -1727,6 +1825,10 @@ while n_exclusion_cont != 2:
                              if os.path.exists(diret2 + files[j]):
                                 os.remove(diret2 + files[j])
                                 n_exclusion += 1
+   #-----------------------------------------
+   print(f"\rProgress completed !{' ' * 60}")
+   #-----------------------------------------
+
    #-------------------------
    files = os.listdir(diret2)
    n_structures = len(files)
@@ -1912,10 +2014,20 @@ vector = sorted(set(shift1_xy))
 #-------------------------
 files = os.listdir(diret2)
 #-------------------------
+temp = 1.0; number = -1; n_passos = len(files)
+#--------------------------
 for i in range(len(files)):
-    #---------------------------------
-    print(f'Progress {i+1}/{len(files)}') 
-    #---------------------------------
+    #----------------------
+    number += 1; cont = 0
+    porc = (number/(s+1))*100        
+    #-------------------------
+    if porc >= temp:
+       bar_length = 50
+       filled_length = int(bar_length * porc // 100)
+       bar = '#' * filled_length + '-' * (bar_length - filled_length)
+       print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+       sys.stdout.flush()
+       temp += 1
 
     poscar  = open(dir1 + files[i], "r")
     poscar2 = open(dir2 + files[i], "w")
@@ -1957,6 +2069,10 @@ for i in range(len(files)):
     #-------------
     poscar.close()
     poscar2.close()
+#-----------------------------------------
+print(f"\rProgress completed !{' ' * 60}")
+#-----------------------------------------
+
 #------------------
 shutil.rmtree(dir1)
 os.rename(dir2,dir1)

{samba_ilum-1.1.0.1 → samba_ilum-1.1.0.102}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.001",
+    version = "1.1.0.102",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",