SAMBA-ilum 1.0.0.385__tar.gz → 1.0.0.387__tar.gz

{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.387}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.385
+Version: 1.0.0.387
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.387}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA-ilum
-Version: 1.0.0.385
+Version: 1.0.0.387
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.385 → 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 = '1.0.0.385'
+version = '1.0.0.387'
 
 print(" ")
 print("=============================================================")

{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.387}/samba_ilum/src/HeteroStructure_Generator.py

@@ -23,19 +23,19 @@ import os
 
 #----------------
 mismatch_type = 0
-#------------------------------------------
-crit_mod_vector =    float(crit_mod_vector)
-crit_dist_lattice =  float(crit_dist_lattice)
-crit_angle_perc =    float(crit_angle_perc)
-crit_angle_diff =    float(crit_angle_diff)
-crit_area =          float(crit_area)
-#-----------------------------------------------------
-if (crit_mod_vector <= 0.0):    crit_mod_vector = 0.01
-if (crit_dist_lattice <= 0.0):  crit_dist_lattice = 0.01
-if (crit_angle_perc <= 0.0):    crit_angle_perc = 0.01
-if (crit_angle_diff <= 0.0):    crit_angle_diff = 0.01
-if (crit_area <= 0.0):          crit_area = 0.01
-#-----------------------------------------------
+#---------------------------------------------
+crit_mod_vector =       float(crit_mod_vector)
+crit_distorc_lattice =  float(crit_distorc_lattice)
+crit_angle_perc =       float(crit_angle_perc)
+crit_angle_diff =       float(crit_angle_diff)
+crit_area =             float(crit_area)
+#--------------------------------------------------------
+if (crit_mod_vector <= 0.0):       crit_mod_vector = 0.01
+if (crit_distorc_lattice <= 0.0):  crit_distorc_lattice = 0.01
+if (crit_angle_perc <= 0.0):       crit_angle_perc = 0.01
+if (crit_angle_diff <= 0.0):       crit_angle_diff = 0.01
+if (crit_area <= 0.0):             crit_area = 0.01
+#--------------------------------------------------
 
 
 #----------------------------------------------------------------------------------------------------------------------------------------------
@@ -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')
                  #----------------------------------------------
@@ -1650,8 +1655,8 @@ if (n_test == 1):
               dist_1 = abs(var_A1 -var_B1)
               dist_2 = abs(var_A2 -var_B2)
               if (n_Lattice == 3): dist_3 = abs(var_A3 -var_B3)
-              #-------------------------------------------------------------------------------------------
-              if (dist_1 > crit_dist_lattice or dist_2 > crit_dist_lattice or dist_3 > crit_dist_lattice):
+              #----------------------------------------------------------------------------------------------------
+              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')
 
 

{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.387}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -41,7 +41,7 @@ cell_fator = [10, 10, 1]               # Fator de multiplicação da célula uni
                                        # Observação: Valores muito elevados pode levar a lentidão excessiva do código.
 #----------------------------------
 crit_mod_vector  = 3                   # Variação perc. % do módulo entre os vetores (A e B) das redes:  A1_com_A2 e B1_com_B2
-crit_dist_lattice = 3                  # Variação perc. % do módulo entre os vetores (A e B) de uma mesma rede:  A1_com_B1 e A2_com_B2
+crit_distorc_lattice = 3               # Variação perc. % do módulo entre os vetores (A e B) de uma mesma rede:  A1_com_B1 e A2_com_B2
 crit_angle_perc = 2                    # Variação perc. % do ângulo formado entre o vetores (A e B) das redes:  Theta1_com_Theta2
 crit_angle_diff = 2                    # Variação (em módulo) do ângulo em graus (º) formado entre o vetores (A e B) das redes:  Theta1_com_Theta2 
 crit_area = 5                          # Variação perc. % da área das redes que irão compor a Heteroestrutura:  Area1_com_Area2

{SAMBA_ilum-1.0.0.385 → 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-1.0.0.385 → 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-1.0.0.385 → SAMBA_ilum-1.0.0.387}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.385",
+    version = "1.0.0.387",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",