SAMBA-ilum 1.0.0.519__tar.gz → 1.0.0.521__tar.gz

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.519
+Version: 1.0.0.521
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.519
+Version: 1.0.0.521
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.519'
+version = '1.0.0.521'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/samba_ilum/src/cell_check.py

@@ -14,14 +14,29 @@ from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 #--------------------------------------------------------
 import numpy as np
 import shutil
+import glob
+import uuid
 import sys
 import os
 
 
+#----------------------------------------------------------------------------
+# Function to delete hidden files -------------------------------------------
+#----------------------------------------------------------------------------
+def delete_hidden_files(target_directory):
+    search_files = os.path.join(target_directory, '.*')
+    for item in glob.glob(search_files):
+        try:
+            if os.path.isfile(item): os.remove(item)
+        except OSError: pass
+
+
 #----------------------------------------------------
 # Listing files inside the "dir_poscar" directory ---
 #----------------------------------------------------
 poscar_dir_path = os.path.join(dir_files, dir_poscar)
+#-----------------------------------
+delete_hidden_files(poscar_dir_path)
 files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
 
 
@@ -29,7 +44,7 @@ files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path
 #============================================
 # creating IDs for POSCAR files =============
 #============================================
-# id_poscar_files = open(dir_files + '/ID_POSCAR_Files.txt', 'w')
+id_poscar_files = open(dir_files + '/ID_POSCAR_Files.txt', 'w')
 #---------------------------
 for i in range(len(files0)):
     #--------------------------------------------
@@ -87,6 +102,8 @@ if (os.path.getsize(dir_files + '/ID_POSCAR_Files.txt') == 0): os.remove(dir_fil
 #============================================
 A1x0 = [];  A1y0 = [];  A2x0 = [];  A2y0 = []  
 #--------------------------------------------
+delete_hidden_files(poscar_dir_path)
+#-----------------------------------
 for k in range(len(files0)):
     #-----------------------
     Lattice = dir_files + '/' + dir_poscar + '/' + files0[k]
@@ -125,7 +142,9 @@ for k in range(len(files0)):
 # Testing whether POSCAR files correspond to unit cells ==============
 #=====================================================================
 supercell_files = []
-#-------------------------
+#-------------------
+delete_hidden_files(poscar_dir_path)
+#-----------------------------------
 for filename in files0:
     poscar_path = os.path.join(poscar_dir_path, filename)
     try:
@@ -160,6 +179,8 @@ if ( (len(supercell_files) > 0) and (run_input == 'yes') ):
 #======================================================
 axis_correction = 0
 #------------------
+delete_hidden_files(poscar_dir_path)
+#-----------------------------------
 for name in files0:
     Lattice = os.path.join(poscar_dir_path, name)
     #--------------------------------------------
@@ -280,3 +301,5 @@ for name in files0:
     except Exception as e:
         print(f"Critical Error processing file {name}: {e}")
         if (axis_correction > 0): sys.exit()
+
+delete_hidden_files(poscar_dir_path)

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/samba_ilum/src/make_files.py

@@ -87,7 +87,7 @@ for i in range(len(files)):
 #---------------------------------------------------------------------------
 shutil.copytree(dir_files + '/Structures', dir_files + '/Structures_Backup')
 #---------------------------------------------------------------------------
-# correspondence = open(dir_out + '/correspondence.txt', 'w')
+id_poscar_files = open(dir_out + '/ID_POSCAR_Files.txt', 'w')
 #------------------------------------------------------------
 files = list_files(dir_files + '/Structures')
 #--------------------------------------------
@@ -131,10 +131,16 @@ for i in range(len(files)):
        with open(Lattice0 + files[i], 'w') as file: file.writelines(line)
        #-----------------------------------------------------------------
        # os.rename(Lattice0 + files[i], Lattice0 + id_material)
-       # correspondence.write(f'{files[i]} >> {id_material} \n')
+       id_poscar_files.write(f'{files[i]} >> {id_material} \n')
+    #-------------------------
+    if (VTemp1[0] == 'SAMBA'):
+       #-----------------------
+       id_material = VTemp1[-1]
+       #------------------------------------------------------- 
+       id_poscar_files.write(f'{files[i]} >> {id_material} \n')
 #-----------------------
-# correspondence.close()
-# if (os.path.getsize(dir_out + '/correspondence.txt') == 0): os.remove(dir_out + '/correspondence.txt')
+id_poscar_files.close()
+if (os.path.getsize(dir_out + '/ID_POSCAR_Files.txt') == 0): os.remove(dir_out + '/ID_POSCAR_Files.txt')
 #-------------------------------------------------------------------------------------------------------
 
 

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.521}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.519",
+    version = "1.0.0.521",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",