SAMBA-ilum 1.1.0.109__tar.gz → 1.1.0.112__tar.gz

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.109
+Version: 1.1.0.112
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.109
+Version: 1.1.0.112
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -12,9 +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_Backup_001.py
-samba_ilum/src/HeteroStructure_Generator_Backup_002.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-1.1.0.109 → samba_ilum-1.1.0.112}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.1.0.109'
+version = '1.1.0.112'
 
 print(" ")
 print("=============================================================")
@@ -123,7 +123,11 @@ if (tarefa == 1):
    #------------------------------------------------------------
    separacao1 = separation_1
    separacao2 = separation_2
-
+   #------------------------------------------------
+   Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
+   Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
+   Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
+   #------------------------------------------------
 
    #=============================================================
    # Fixing the coordinates of POSCAR files in direct form ======
@@ -137,7 +141,6 @@ if (tarefa == 1):
    exec(open(dir_codes + '/cell_check.py').read())
    #=============================================================
 
-
    if (loop_ht == 1):
       #--------------
       n_Lattice = 2

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -37,7 +37,7 @@ separation_1 = 3.00                    # Separation distance (in Angs.) between
 separation_2 = 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.
+cell_fator = [10, 10]                  # Ranges of the loop on the linear combination of vectors A1 and 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

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/samba_ilum/src/cell_check.py

@@ -42,7 +42,6 @@ delete_hidden_files(poscar_dir_path)
 files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
 
 
-
 #============================================
 # Testing POSCAR file compatibility =========
 #============================================
@@ -64,16 +63,16 @@ for k in range(len(files0)):
     #--------------------------------------------------------------------------------------------------------------------------
     A1x0.append(A1x);  A1y0.append(A1y);  A2x0.append(A2x);  A2y0.append(A2y)   # Storing the vectors A1 and A2 of each lattice
     #--------------------------------------------------------------------------------------------------------------------------
-    if ((A1z != 0.0) or (A2z != 0.0) or (A3x != 0.0) or (A3y != 0.0)):
+    if ((A1z != 0.0) or (A2z != 0.0) or (A3x != 0.0) or (A3y != 0.0) or (A3z <= 0.0)):
        print(f'====================================')
        print(f'Check the POSCAR files used !       ')
        print(f'Code incompatibility detected !     ')
        print(f'Only 2D lattices in the XY plane are accepted')
        print(f'------------------------------------')
        print(f'The lattice vectors must have the form')
-       print(f'A1 = [A1x, A1y, 0.0]')
-       print(f'A2 = [A2x, A2y, 0.0]')
-       print(f'A3 = [0.0, 0.0, A3z]')
+       print(f'A1 = [A1x,  A1y,  0.0]')
+       print(f'A2 = [A2x,  A2y,  0.0]')
+       print(f'A3 = [0.0,  0.0, +A3z]')
        print(f'====================================')
        print(f' ')
        #-------------

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/samba_ilum/src/poscar_fix_direct_coord.py

@@ -40,7 +40,9 @@ os.makedirs(poscar_dir_path, exist_ok=True)
 #------------------------------------------
 files1 = [name for name in os.listdir(poscar_backup_dir_path) if os.path.isfile(os.path.join(poscar_backup_dir_path, name))]
 for file_in in files1:
-    #-------------------
+    #-----------------------------------------------
+    file_out = file_in.replace(".vasp","") + '.vasp'
+    #-----------------------------------------------
     type_poscar = 'none'
     poscar_in  = open(poscar_backup_dir_path + '/' + file_in, "r")
     for i in range(8): VTemp = poscar_in.readline().split()
@@ -50,13 +52,13 @@ for file_in in files1:
     poscar_in.close()
     #----------------
 
-    if (type_poscar != 'cartesian'): shutil.copy2(poscar_backup_dir_path + '/' + file_in, poscar_dir_path + '/' + file_in)
+    if (type_poscar != 'cartesian'): shutil.copy2(poscar_backup_dir_path + '/' + file_in, poscar_dir_path + '/' + file_out)
 
     if (type_poscar == 'cartesian'):
        #-------------------------------------------------------------
        poscar_in  = open(poscar_backup_dir_path + '/' + file_in, "r")
-       poscar_out = open(poscar_dir_path + '/' + file_in, "w")
-       #------------------------------------------------------
+       poscar_out = open(poscar_dir_path + '/' + file_out, "w")
+       #-------------------------------------------------------
        VTemp = poscar_in.readline()
        poscar_out.write(f'{VTemp}')
        #------------------------------------------------------------
@@ -123,6 +125,8 @@ delete_hidden_files(poscar_dir_path)
 # creating IDs for POSCAR files =============
 #============================================
 id_poscar_files = open(dir_files + '/ID_POSCAR_Files.txt', 'w')
+files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
+#---------------------------
 for i in range(len(files0)):
     #--------------------------------------------
     Lattice0 = dir_files + '/' + dir_files_in + '/'

{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.112}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.109",
+    version = "1.1.0.112",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",