SAMBA-ilum 1.0.0.519__tar.gz → 1.0.0.520__tar.gz

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.520}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.519
+Version: 1.0.0.520
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.520}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.519
+Version: 1.0.0.520
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.520}/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 = '1.0.0.520'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.520}/samba_ilum/src/cell_check.py

@@ -14,6 +14,7 @@ from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 #--------------------------------------------------------
 import numpy as np
 import shutil
+import uuid
 import sys
 import os
 
@@ -29,7 +30,7 @@ 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)):
     #--------------------------------------------

{samba_ilum-1.0.0.519 → samba_ilum-1.0.0.520}/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-1.0.0.520}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.519",
+    version = "1.0.0.520",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",