SAMBA-ilum 1.0.0.386__tar.gz → 1.0.0.387__tar.gz

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.386
+Version: 1.0.0.387
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA-ilum
-Version: 1.0.0.386
+Version: 1.0.0.387
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.386'
+version = '1.0.0.387'
 
 print(" ")
 print("=============================================================")

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1514,6 +1514,11 @@ if (n_test == 1):
                  poscar_new.write(f' | MSTrain_2 = {float(MStrain_B[0][0])}_{float(MStrain_B[0][1])}_{float(MStrain_B[1][0])}_{float(MStrain_B[1][1])}')
                  if (n_Lattice == 3):
                     poscar_new.write(f' | MSTrain_3 = {float(MStrain_C[0][0])}_{float(MStrain_C[0][1])}_{float(MStrain_C[1][0])}_{float(MStrain_C[1][1])}')
+                 #--------------------------------------------
+                 if (n_Lattice == 2):
+                    poscar_new.write(f' | Shift_plane = 0.0_0.0')
+                 if (n_Lattice == 3):
+                    poscar_new.write(f' | Shift_plane = 0.0_0.0_0.0_0.0')
                  #----------------------------------------------
                  poscar_new.write(f' | {ID_Heteroestrutura} \n')
                  #----------------------------------------------

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/samba_ilum/src/bader_update.py

@@ -54,7 +54,7 @@ for m in range(n_Lattice):
     poscar_new.write(f'{ntype_ions[m]} \n')
     #--------------------------------------
     VTemp = poscar.readline()
-    poscar_new.write(f'direct \n')
+    poscar_new.write(f'Cartesian \n')
     #---------------------------------------
     range_ion = range_ion_Lattice[m].split()
     ion_i = int(range_ion[0]);  ion_f = int(range_ion[1])

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/samba_ilum/src/data-base_json.py

@@ -566,34 +566,36 @@ for n in range(2):
        if (n_materials > 1):
           #===========
           if (n == 0):
-             if os.path.isfile('output/Charge_transfer/Bader_charge_transfer.dat'): file_bader = 'output/Charge_transfer/Bader_charge_transfer.dat'
-             #----------------------------
-             bader = open(file_bader, "r")
-             for nn in range(4): VTemp = bader.readline()
-             for mn in range(len(t_ions_materials)):
-                 vector_bader = []
-                 VTemp = bader.readline()
-                 VTemp = bader.readline().split()
-                 vector_bader.append(float(VTemp[2]))
-                 for mm in range(len(t_ions_materials[mn])):
-                     VTemp = bader.readline().split()
-                     vector_bader.append(float(VTemp[3]))
-                 charge_transfer.append(vector_bader)
+             if os.path.isfile('output/Charge_transfer/Bader_charge_transfer.dat'):
+                file_bader = 'output/Charge_transfer/Bader_charge_transfer.dat'
+                #----------------------------
+                bader = open(file_bader, "r")
+                for nn in range(4): VTemp = bader.readline()
+                for mn in range(len(t_ions_materials)):
+                    vector_bader = []
+                    VTemp = bader.readline()
+                    VTemp = bader.readline().split()
+                    vector_bader.append(float(VTemp[2]))
+                    for mm in range(len(t_ions_materials[mn])):
+                        VTemp = bader.readline().split()
+                        vector_bader.append(float(VTemp[3]))
+                    charge_transfer.append(vector_bader)
           #===========
           if (n == 1):
-             if os.path.isfile('output/Charge_transfer_SO/Bader_charge_transfer.dat'): file_bader = 'output/Charge_transfer_SO/Bader_charge_transfer.dat'
-             #----------------------------
-             bader = open(file_bader, "r")
-             for nn in range(4): VTemp = bader.readline()
-             for mn in range(len(t_ions_materials)):
-                 vector_bader = []
-                 VTemp = bader.readline()
-                 VTemp = bader.readline().split()
-                 vector_bader.append(float(VTemp[2]))
-                 for mm in range(len(t_ions_materials[mn])):
-                     VTemp = bader.readline().split()
-                     vector_bader.append(float(VTemp[3]))
-                 charge_transfer.append(vector_bader)
+             if os.path.isfile('output/Charge_transfer_SO/Bader_charge_transfer.dat'):
+                file_bader = 'output/Charge_transfer_SO/Bader_charge_transfer.dat'
+                #----------------------------
+                bader = open(file_bader, "r")
+                for nn in range(4): VTemp = bader.readline()
+                for mn in range(len(t_ions_materials)):
+                    vector_bader = []
+                    VTemp = bader.readline()
+                    VTemp = bader.readline().split()
+                    vector_bader.append(float(VTemp[2]))
+                    for mm in range(len(t_ions_materials[mn])):
+                        VTemp = bader.readline().split()
+                        vector_bader.append(float(VTemp[3]))
+                    charge_transfer.append(vector_bader)
 
 
        """

{SAMBA_ilum-1.0.0.386 → SAMBA_ilum-1.0.0.387}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.386",
+    version = "1.0.0.387",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",