SAMBA-ilum 1.1.0.108__tar.gz → 1.1.0.110__tar.gz

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.108
+Version: 1.1.0.110
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.108
+Version: 1.1.0.110
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.1.0.108'
+version = '1.1.0.110'
 
 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 ======

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/samba_ilum/src/HeteroStructure_Generator.py

@@ -164,6 +164,43 @@ id_materials = []
 #----------------
 
 
+#===================================================================
+# Getting the height of different materials ========================
+#===================================================================
+for k in range(n_Lattice):
+    #------------------------------------------------
+    poscar = open(dir_files + '/' + vLattice[k], "r")
+    #------------------------------------------------
+    for i in range(2): VTemp = poscar.readline()
+    param = float(VTemp)
+    #---------------------------------------------------
+    for i in range(3): VTemp = poscar.readline().split()
+    fator_Z = float(VTemp[2])*param; fator_Z = abs(fator_Z)
+    #------------------------------------------------------
+    passo = 0
+    VTemp1 = poscar.readline().split()
+    VTemp2 = poscar.readline().split()
+    for i in range(len(VTemp1)):
+        passo += int(VTemp2[i])
+        # label_material[k] += str(VTemp1[i]) + str(VTemp2[i])
+        label_material[k] += str(VTemp1[i])
+        if (i < (len(VTemp1) -1)):  label_material[k] += '_' 
+    label_htstructure += label_material[k]
+    if (k < (n_Lattice -1)): label_htstructure += '+'
+    #------------------------------------------------
+    VTemp = poscar.readline()
+    #------------------------
+    vZ = []
+    for i in range(passo):
+        VTemp = poscar.readline().split()
+        vZ.append(float(VTemp[2]))
+    #----------------------------------
+    dZ[k] = (max(vZ) - min(vZ))*fator_Z
+    #----------------------------------
+    poscar.close()
+    #-------------
+
+
 for k in range(n_Lattice):
     n += 1
     #-------------------------------------
@@ -242,8 +279,7 @@ for k in range(n_Lattice):
     for i in range(passo):
         VTemp = poscar.readline().split()
         vZ.append(float(VTemp[2]))
-    #----------------------------------
-    dZ[k] = (max(vZ) - min(vZ))*fator_Z
+    #-----------------------------
     minZ = min(vZ)
     for i in range(len(vZ)): vZ[i] = vZ[i] - minZ
     #--------------------------------------------

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/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 =========
 #============================================

{samba_ilum-1.1.0.108 → samba_ilum-1.1.0.110}/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-1.1.0.108 → samba_ilum-1.1.0.110}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.108",
+    version = "1.1.0.110",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",