SAMBA-ilum 1.0.0.514__tar.gz → 1.0.0.516__tar.gz

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.514
+Version: 1.0.0.516
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.514
+Version: 1.0.0.516
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.514'
+version = '1.0.0.516'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/samba_ilum/src/HeteroStructure_Generator.py

@@ -545,9 +545,9 @@ for k in range(n_Lattice):
 
 
     print(f' ')
-    print(f'===========================================================================================================')
+    print(f'=====================================================================================================')
     print(f'Step {n}: Analyzing all possible cells of the {k+1} Material (Linear combinations of vectors A1 and A2) ===')
-    print(f'===========================================================================================================')
+    print(f'=====================================================================================================')
 
     #--------------------------------------------------
     temp = 1.0; number = -1; n_passos = len(vx)*len(vx)
@@ -738,9 +738,9 @@ else:
 n += 1
 #----------
 print(f' ')
-print(f'================================================================')
+print(f'==============================================================')
 print(f'Step {n}: Analyzing lattices matches (1st and 2nd materials) ===')
-print(f'================================================================')
+print(f'==============================================================')
 
 files = os.listdir(diret + 'cells_Lattice1')
 #===========================================
@@ -957,9 +957,9 @@ if (n_test == 0):
 n += 1
 #----------
 print(f' ')
-print(f'============================================================================')
+print(f'================================================================')
 print(f'Step {n}: Writing the POSCAR files for the {n_Lattice} material lattices ===')
-print(f'============================================================================')
+print(f'================================================================')
 
 if (n_test == 1):
    for s in range(len(dir_matchings)):
@@ -1161,9 +1161,9 @@ if (n_test == 1):
 n += 1
 #----------
 print(f' ')
-print(f'===============================================================')
+print(f'=============================================================') 
 print(f'Step {n}: Writing the Heterostructures POSCAR files ===========')
-print(f'===============================================================')  
+print(f'=============================================================')  
 
 if (n_test == 1):
    for s in range(len(dir_matchings)):
@@ -1629,9 +1629,9 @@ print(f'{n_structures} cells were identified')
 n += 1
 #----------
 print(f' ')
-print(f'============================================')
+print(f'====================================')
 print(f'Step {n}: Excluding non-unit cells ===')
-print(f'============================================')
+print(f'====================================')
 
 files0 = os.listdir(diret2)
 n_exclusion = 0
@@ -1711,9 +1711,9 @@ print(f'{n_structures} remaining cells')
 n += 1
 #----------
 print(f' ')
-print(f'========================================')
+print(f'======================================')
 print(f'Step {n}: Deleting Similar Lattices ====')
-print(f'========================================')
+print(f'======================================')
 
 files0 = os.listdir(diret2)
 n_exclusion = 0
@@ -2046,9 +2046,9 @@ print(f'============================================')
 n += 1
 #----------
 print(f' ')
-print(f'==========================================')
+print(f'========================================')
 print(f'Step {n}: Adjusting direct coordinates ===')
-print(f'==========================================')
+print(f'========================================')
 
 if (loop_ht == 0):
    dir1 = dir_files + '/' + dir_o + '/'

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -55,20 +55,20 @@ NCORE        = 8      # Number of "cores" per "node"
 # a-scan parameters =========
 # Functional for 3D bulk ====
 #============================
-k_dens_a_scan = 6       # a-scan calculation: number of k-points per Å-1
+k_dens_a_scan = 6       # a-scan calculation: number of k-points per Å^-1
 factor_var    = 5       # % variation of the lattice parameter (modulo the smallest lattice vector)
 
 
 #============================
 # z-scan parameters =========
 #============================
-k_dens_z_scan = 6        # z-scan calculation: number of k-points per Å-1
+k_dens_z_scan = 6        # z-scan calculation: number of k-points per Å^-1
 
 
 #============================
 # xy-scan parameters ========
 #============================
-k_dens_xy_scan = 6                                                                    # xy-scan calculation: number of k-points per Å-1
+k_dens_xy_scan = 6                                                                    # xy-scan calculation: number of k-points per Å^-1
 r_displacement_A1 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A1 (2nd material)
 r_displacement_A2 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A2 (2nd material)
 
@@ -76,7 +76,7 @@ r_displacement_A2 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)
 #============================
 # xyz-scan parameters =======
 #============================
-k_dens_xyz_scan = 6                                       # xyz-scan calculation: number of k-points Å-1
+k_dens_xyz_scan = 6                                       # xyz-scan calculation: number of k-points Å^-1
 displacement_Z = [1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5]      # Vertical separation (z-axis) between layers
 displacement_xyz_A1 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A1 (2nd material)
 displacement_xyz_A2 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A2 (2nd material)

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/samba_ilum/src/cell_check.py

@@ -76,8 +76,8 @@ for filename in files0:
         primitive_structure = original_structure.get_primitive_structure()
         if (len(original_structure) > len(primitive_structure)): supercell_files.append(filename)
     except Exception as e: print(f"Warning: Unable to parse file '{filename}'.")
-#----------------------------
-if (len(supercell_files) > 0):
+#-----------------------------------------------------
+if (len(supercell_files) > 0 and (run_input = 'not')):
    print(f'========================================')
    print(f'Check the POSCAR files used ! ----------')
    print(f'The following non-unit cells were identified: {supercell_files}')
@@ -88,7 +88,14 @@ if (len(supercell_files) > 0):
    print(f' ')
    selected_option = input(" "); selected_option = int(selected_option)
    if (selected_option != 1): sys.exit()    
-   #------------------------------------
+#----------------------------------------------------
+if (len(supercell_files) > 0 if (run_input = 'yes')):
+   print(f'========================================')
+   print(f'Check the POSCAR files used ! ----------')
+   print(f'The following non-unit cells were identified: {supercell_files}')
+   print(f'========================================')
+   print(f' ')   
+#----------------------------------------------------
 
 
 #======================================================

{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.516}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.514",
+    version = "1.0.0.516",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",