SAMBA-ilum 1.0.0.518__tar.gz → 1.0.0.520__tar.gz

{samba_ilum-1.0.0.518 → samba_ilum-1.0.0.520}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.518
+Version: 1.0.0.520
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.518 → samba_ilum-1.0.0.520}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.518
+Version: 1.0.0.520
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.518 → 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 = '1.0.0.518'
+version = '1.0.0.520'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.518 → 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
 
@@ -25,6 +26,63 @@ poscar_dir_path = os.path.join(dir_files, dir_poscar)
 files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
 
 
+
+#============================================
+# creating IDs for POSCAR files =============
+#============================================
+id_poscar_files = open(dir_files + '/ID_POSCAR_Files.txt', 'w')
+#---------------------------
+for i in range(len(files0)):
+    #--------------------------------------------
+    Lattice0 = dir_files + '/' + dir_poscar + '/'
+    poscar = open(Lattice0 + files0[i], 'r')
+    VTemp1 = poscar.readline().split()
+    for j in range(4): VTemp = poscar.readline()
+    VTemp2 = poscar.readline().split()
+    VTemp3 = poscar.readline().split()
+    poscar.close()
+    #-------------
+    temp_ion = ''
+    temp_nion = 0
+    for j in range(len(VTemp2)):
+        temp_ion += str(VTemp2[j]) 
+        temp_nion += int(VTemp3[j])
+        if (j < (len(VTemp2) -1)):
+           temp_ion += '_' 
+    #-------------------------
+    if (VTemp1[0] != 'SAMBA'):
+       #----------------------
+       id_material = ''
+       unique_id = str(uuid.uuid4().hex[:16])
+       #---------------------------------------
+       poscar = open(Lattice0 + files0[i], "r")
+       for j in range(5): VTemp = poscar.readline()
+       VTemp3 = poscar.readline().split()
+       VTemp4 = poscar.readline().split()
+       poscar.close()
+       #---------------------------
+       for j in range(len(VTemp3)):
+           id_material += str(VTemp3[j])
+           if (str(VTemp4[j]) != '1'): id_material += str(VTemp4[j])
+       id_material +=  '_' + unique_id
+       #--------------------------------------------------------------------
+       with open(Lattice0 + files0[i], 'r') as file: line = file.readlines()
+       line[0] = 'SAMBA ' + temp_ion + ' ' + str(temp_nion) + ' ' + id_material + '\n'
+       with open(Lattice0 + files0[i], 'w') as file: file.writelines(line)
+       #------------------------------------------------------------------
+       id_poscar_files.write(f'{files0[i]} >> {id_material} \n')
+    #-------------------------
+    if (VTemp1[0] == 'SAMBA'):
+       #----------------------------
+       id_material = str(VTemp1[-1])
+       #--------------------------------------------------------
+       id_poscar_files.write(f'{files0[i]} >> {id_material} \n')
+#----------------------
+id_poscar_files.close()
+if (os.path.getsize(dir_files + '/ID_POSCAR_Files.txt') == 0): os.remove(dir_files + '/ID_POSCAR_Files.txt')
+#-----------------------------------------------------------------------------------------------------------
+
+
 #============================================
 # Testing POSCAR file compatibility =========
 #============================================

{samba_ilum-1.0.0.518 → samba_ilum-1.0.0.520}/samba_ilum/src/make_files.py

@@ -87,8 +87,8 @@ 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')
 #--------------------------------------------
 
@@ -109,7 +109,7 @@ for i in range(len(files)):
         temp_nion += int(VTemp3[j])
         if (j < (len(VTemp2) -1)):
            temp_ion += '_' 
-    #---------------------
+    #-------------------------
     if (VTemp1[0] != 'SAMBA'):
        #----------------------
        id_material = ''
@@ -130,12 +130,18 @@ for i in range(len(files)):
        line[0] = 'SAMBA ' + temp_ion + ' ' + str(temp_nion) + ' ' + id_material + '\n'
        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')
-#---------------------
-correspondence.close()
-if (os.path.getsize(dir_out + '/correspondence.txt') == 0): os.remove(dir_out + '/correspondence.txt')
-#-----------------------------------------------------------------------------------------------------
+       # os.rename(Lattice0 + files[i], Lattice0 + id_material)
+       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')
+#-----------------------
+id_poscar_files.close()
+if (os.path.getsize(dir_out + '/ID_POSCAR_Files.txt') == 0): os.remove(dir_out + '/ID_POSCAR_Files.txt')
+#-------------------------------------------------------------------------------------------------------
 
 
 print(" ")

{samba_ilum-1.0.0.518 → samba_ilum-1.0.0.520}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.518",
+    version = "1.0.0.520",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",