SAMBA-ilum 1.0.0.432__tar.gz → 1.0.0.434__tar.gz

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.432
+Version: 1.0.0.434
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.432
+Version: 1.0.0.434
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.432'
+version = '1.0.0.434'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/samba_ilum/src/HeteroStructure_Generator.py

@@ -795,9 +795,9 @@ for s in range(len(files)):
                               Structures.write(f'0.0 0.0 0.0 0.0 \n')
                               #======================================
                            if (n_Lattice == 3):
-                              #====================================================================================
-                              Structures.write(f'{A1x[i]} {A1y[i]} {dA1[i]} {B1x[i]} {B1y[i]} {dB1[i]} {ang1[i]} ')
-                              Structures.write(f'{A2x[j]} {A2y[j]} {dA2[j]} {B2x[j]} {B2y[j]} {dB2[j]} {ang2[j]} ')
+                              #====================================================================================================================
+                              Structures.write(f'{A1x[i]:>14,.9f} {A1y[i]:>14,.9f} {dA1[i]} {B1x[i]:>14,.9f} {B1y[i]:>14,.9f} {dB1[i]} {ang1[i]} ')
+                              Structures.write(f'{A2x[j]:>14,.9f} {A2y[j]:>14,.9f} {dA2[j]} {B2x[j]:>14,.9f} {B2y[j]:>14,.9f} {dB2[j]} {ang2[j]} ')
                               Structures.write(f'{MT1_00[i]} {MT1_01[i]} {MT1_10[i]} {MT1_11[i]} ')
                               Structures.write(f'{MT2_00[j]} {MT2_01[j]} {MT2_10[j]} {MT2_11[j]} \n')
                               #======================================================================
@@ -825,11 +825,11 @@ if (n_Lattice == 3):
    files = os.listdir(diret + 'Matching_Lattices')
    for s in range(len(files)):
        cont = 0
-       #----------------------------------------------------------------------------------------------
-       file_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
-       #----------------------------------------------------------------------------------------------
+       #-----------------------------------------------------------------------------------------------
+       files_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
+       #-----------------------------------------------------------------------------------------------
        if os.path.isfile(diret + 'Matching_Lattices' + '/' + files[s]):
-          if os.path.isfile(diret + 'cells_Lattice3' + '/' + file_lattice3):
+          if os.path.isfile(diret + 'cells_Lattice3' + '/' + files_lattice3):
              cont = 1
              #-------
 
@@ -842,7 +842,7 @@ if (n_Lattice == 3):
           area_min = temp_area[2];  area_max = temp_area[3]
           #------------------------------------------------------------------------------------
           SLattice1 = np.loadtxt(diret + 'Matching_Lattices' + '/' + files[s]); SLattice1.shape
-          SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + file_lattice3); SLattice3.shape
+          SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + files_lattice3); SLattice3.shape
           #---------------------------------------------------------------------------------------------------------------
           Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '.dat', "w")
           #---------------------------------------------------------------------------------------------------------------
@@ -898,7 +898,9 @@ if (n_Lattice == 3):
                               #======================================================================
           #-----------------
           Structures.close()
-          #-----------------
+       #------------------------------------------------------
+       os.remove(diret + 'Matching_Lattices' + '/' + files[s])
+       #------------------------------------------------------
 
 
 #==============================================

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -13,6 +13,8 @@ replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
 #=======================================================
 
 
+#=======================================================
+type_lattice = 2                            # [1] Redes 1D (Periodico em X);  [2] Redes 2D (Periodico em XY);   [3] Redes 3D - Bulk
 #=======================================================
 tasks = ['relax', 'scf', 'bands', 'dos']    # tasks = ['z-scan', 'xy-scan', 'relax', 'scf', 'bands', 'dos', 'bader']
 type  = ['sem_SO','com_SO']                 # type  = ['sem_SO','com_SO']
@@ -36,7 +38,6 @@ ENCUT_min = 500       # Valor mínimo para a energia de corte em eV
                       #             ENCUT refere-se ao maior valor de energia de corte presente no arquivo POTCAR
 fator_encut = 1.3     # Fator de multiplicação para o critério da energia de corte utilizada
 #=======================================================
-type_lattice = 2      # [1] Redes 1D (Periodico em X);  [2] Redes 2D (Periodico em XY);   [3] Redes 3D - Bulk
 type_k_dens  = 1      # [1] KPOINTS (Monkhorst-Pack);   [2] KPOINTS (Gamma);   [3] INCAR (KSPACING Monkhorst-Pack);   [4] INCAR (KSPACING Gamma)
 k_dens_relax = 12     # Cálculo de relaxação:            nº de pontos-k por Å^-1
 k_dens_scf   = 12     # Cálculo auto-consistente (scf):  nº de pontos-k por Å^-1

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/samba_ilum/src/data-base_json.py

@@ -40,7 +40,7 @@ kpoints_file = []
 kpath = []
 #---------
 if os.path.isdir('output/Bandas'):     dir_kpath = 'bands'
-if os.path.isdir('output/Bandas.SO'):  dir_kpath = 'bands.SO'
+if os.path.isdir('output/Bandas_SO'):  dir_kpath = 'bands.SO'
 #-----------------------------------------------------------------------------
 if os.path.isfile(dir_kpath + '/' + 'KPOINTS'): kpoints_file.append('KPOINTS')
 #--------------------------------------------------------------------------------------

{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.434}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.432",
+    version = "1.0.0.434",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",