SAMBA-ilum 1.0.0.390__tar.gz → 1.0.0.392__tar.gz

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.390
+Version: 1.0.0.392
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA-ilum
-Version: 1.0.0.390
+Version: 1.0.0.392
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.390'
+version = '1.0.0.392'
 
 print(" ")
 print("=============================================================")

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/samba_ilum/src/bader_update.py

@@ -54,8 +54,8 @@ for m in range(n_Lattice):
     poscar_new.write(f'{ntype_ions[m]} \n')
     #--------------------------------------
     VTemp = poscar.readline()
-    if (VTemp[0] == 'c' or VTemp[0] == 'C' or): poscar_new.write(f'Cartesian \n')
-    if (VTemp[0] == 'd' or VTemp[0] == 'D' or): poscar_new.write(f'Direct \n')
+    if (VTemp[0] == 'c' or VTemp[0] == 'C'): poscar_new.write(f'Cartesian \n')
+    if (VTemp[0] == 'd' or VTemp[0] == 'D'): poscar_new.write(f'Direct \n')
     #---------------------------------------
     range_ion = range_ion_Lattice[m].split()
     ion_i = int(range_ion[0]);  ion_f = int(range_ion[1])

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/samba_ilum/src/data-base_json.py

@@ -84,7 +84,7 @@ while i < (len(kpath) -1):
 area_perc_mismatch = '--';  perc_area_change = '--';  perc_mod_vectors_change = '--';
 angle_perc_mismatch = '--';  perc_angle_change = '--';  rotation_angle = '--';
 supercell_matrix = '--';  deformation_matrix = '--';  strain_matrix = '--'
-
+shift_plane = '--'
 
 # ============================================================
 # Extraindo informações de configuração da Heteroestrutura ===
@@ -137,21 +137,21 @@ if os.path.isfile('output/POSCAR.info'):
          perc_mod_vectors_change.append([float(temp1[2]), float(temp1[3])])
          if (n_materials == 3):
             perc_mod_vectors_change.append([float(temp1[4]), float(temp1[5])])
-         #------------------------------------------------------------------------
+         #--------------------------------------------------------------------
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          angle_perc_mismatch.append([float(temp1[0]), float(temp1[1])])
          if (n_materials == 3):
             angle_perc_mismatch.append([float(temp1[2]), float(temp1[3])])
-         #--------------------------------------------------------------------
+         #----------------------------------------------------------------
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          for ii in range(len(temp1)): perc_angle_change.append(float(temp1[ii]))
-         #--------------------------------------------------------------------------
+         #----------------------------------------------------------------------
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          for ii in range(len(temp1)): rotation_angle.append(float(temp1[ii]))
-         #-----------------------------------------------------------------------
+         #-------------------------------------------------------------------
          for i in range(n_materials):
              passo += 4
              temp1 = str(VTemp[passo]).replace('_', ' ').split()
@@ -167,6 +167,10 @@ if os.path.isfile('output/POSCAR.info'):
              temp1 = str(VTemp[passo]).replace('_', ' ').split()
              strain_matrix.append([[float(temp1[0]), float(temp1[1])], [float(temp1[2]), float(temp1[3])]])
          #-------------------------------------------------------------------------------------------------
+         passo += 4
+         temp1 = str(VTemp[passo]).replace('_', ' ').split()
+         for ii in range(len(temp1)): shift_plane.append(float(temp1[ii]))
+         #----------------------------------------------------------------
          passo += 1
          for i in range(n_materials):
              id_materials.append(str(VTemp[-n_materials -1 +i]))
@@ -421,7 +425,7 @@ for n in range(2):
 
 
        #----------------------------------------------------------------------------------------------------------------------------------------------
-       e_vmb = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--'
+       e_vmb = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--';  e_per_ion = '--'
        nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  
        gap = '--';  type_gap = '--';  k_vbm = [];  k_cbm = [];  lorbit = '--';  ispin = '--'
        #------------------------------------------------------------------------------------------
@@ -495,7 +499,9 @@ for n in range(2):
               #----------------------------------------
               elif (VTemp[0] == 'Fermi'): e_fermi = float(VTemp[3])
               #----------------------------------------
-              elif (VTemp[0] == 'free'):  total_energy = float(VTemp[4])   
+              elif (VTemp[0] == 'free'):
+                   total_energy = float(VTemp[4])
+                   e_per_ion = total_energy/ni
               #----------------------------------------
               elif (VTemp[0] == 'Volume_cell'):  Volume_cell = float(VTemp[2])   
               #----------------------------------------
@@ -698,6 +704,7 @@ for n in range(2):
                 "supercell_matrix": supercell_matrix  if n_materials > 1 else None,
                 "deformation_matrix": deformation_matrix  if n_materials > 1 else None,
                 "strain_matrix": strain_matrix  if n_materials > 1 else None,
+                "shift_plane": shift_plane if n_materials > 1 else None,
                 # ---------------------------------------------------------------------
                 "lattice_type": lattice_type,
                 "point_group": point_group,
@@ -754,6 +761,7 @@ for n in range(2):
                    "e_vacuum": e_vacuum,
                    # "work_function": work_function,
                    "total_energy": total_energy,
+                   "e_per_ion": e_per_ion,
                    "e_binding": e_binding  if n_materials > 1 else None,
                    "e_slide": e_slide  if n_materials > 1 else None,
                    "charge_transfer": charge_transfer  if n_materials > 1 else None,
@@ -780,6 +788,7 @@ for n in range(2):
                    "e_vacuum_SO": e_vacuum,
                    # "work_function_SO": work_function,
                    "total_energy_SO": total_energy,
+                   "e_per_ion_SO": e_per_ion,
                    "charge_transfer": charge_transfer  if n_materials > 1 else None,
                    }
 

{SAMBA_ilum-1.0.0.390 → SAMBA_ilum-1.0.0.392}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.390",
+    version = "1.0.0.392",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",