SAMBA-ilum 1.1.0.114__tar.gz → 1.1.0.115__tar.gz

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.114
+Version: 1.1.0.115
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.114
+Version: 1.1.0.115
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.1.0.114'
+version = '1.1.0.115'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1881,13 +1881,6 @@ while n_exclusion_cont != 2:
    n_structures = len(files)
    #------------------------
 
-   print(f'=================================')
-   print(f'{n_exclusion} cells were filtered/excluded')
-   print(f'---------------------------------')
-   if (n_structures == 1): print(f'Only one cell was found')
-   if (n_structures >  1): print(f'{n_structures} cells were found')
-   print(f'=================================')
-
    if (n_exclusion != 0):  n_exclusion_cont  = 0
    if (n_exclusion == 0):  n_exclusion_cont += 1
    if (n_structures == 1): n_exclusion_cont  = 2
@@ -1995,8 +1988,25 @@ for i in range(len(files)):
     #------------------------------------------------------
     with open(new_name, 'w') as file: file.writelines(line)
     #------------------------------------------------------
+    nions = int(n_ion.replace("atoms",""))
+    if (nions < ions_crit_i or nions > ions_crit_f):
+       n_exclusion_cont += 1
+       os.remove(new_name)
+
+#-------------------------
+files = os.listdir(diret2)
+n_structures = len(files)
+#------------------------
+
+#==========================================
+print(f'---------------------------------')
+print(f'{n_exclusion} cells were filtered/excluded')
+if (n_structures == 1): print(f'Only one cell was found')
+if (n_structures >  1): print(f'{n_structures} cells were found')
+#==========================================
 
 
+"""
 #=====================================================================
 # Adjusting direct coordinates of lattices ===========================
 #=====================================================================
@@ -2124,6 +2134,7 @@ print(f"\rProgress completed !{' ' * 60}")
 shutil.rmtree(dir1)
 os.rename(dir2,dir1)
 #-------------------
+"""
 
 
 print(f' ')

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/samba_ilum/src/cell_check.py

@@ -4,7 +4,7 @@
 print("==================================")
 print("Wait a moment ====================")
 print("==================================")
-print("")
+# print("")
 
 
 from pymatgen.io.vasp import Poscar

{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.115}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.1.0.114",
+    version = "1.1.0.115",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",