SAMBA-ilum 1.0.0.536__tar.gz → 1.0.0.537__tar.gz

{samba_ilum-1.0.0.536 → samba_ilum-1.0.0.537}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.536
+Version: 1.0.0.537
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.536 → samba_ilum-1.0.0.537}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.536
+Version: 1.0.0.537
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.536 → samba_ilum-1.0.0.537}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.536'
+version = '1.0.0.537'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.536 → samba_ilum-1.0.0.537}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1961,44 +1961,46 @@ print(f'============================================')
 files = os.listdir(diret2)
 #--------------------------
 for i in range(len(files)):
+    #--------------------------------------------------------------------------------------------
+    # Creating a unique 16-digit ID that encodes the POSCAR file structure ----------------------
+    #--------------------------------------------------------------------------------------------
+    with open(diret2 + files[i], 'r') as f: lines = [line.strip() for line in f.readlines() if line.strip()]
+    #-----------------------
+    tag_1 = float(lines[1])
+    #---------
+    tag_2 = []
+    for j in range(2, 5):
+        vector = [float(x) for x in lines[j].split()]
+        tag_2.append(vector)
+    #-----------------------
+    tag_3 = lines[5].split()
+    #-----------------------
+    tag_4 = [int(x) for x in lines[6].split()]
+    #-----------------------------------------
+    tag_5 = lines[7].lower()
+    #-----------------------
+    tag_6 = []
+    natoms = sum(tag_4)
+    for j in range(8, 8 + natoms):
+        coord = [float(x) for x in lines[j].split()[:3]]
+        tag_6.append(coord)
+    #----------------------
+    data_hash = [tag_1, tag_2, tag_3, tag_4, tag_5, tag_6]
+    canonical_string = json.dumps(data_hash, separators=(',', ':'))
+    new_id = hashlib.sha256(canonical_string.encode('utf-8')).hexdigest()[:8]
+    #------------------------------------------------------------------------
+
+
     #------------------------------------
     poscar = open(diret2 + files[i], "r")
     #------------------------------------ 
-    VTemp = poscar.readline().split()
-    if (n_Lattice == 2):
-       var_area = str(VTemp[11])
-       rotation_angle = str(VTemp[27])
-    if (n_Lattice == 3):
-       var_area = str(VTemp[12])
-       rotation_angle = str(VTemp[28])
-
-    #-------------------------
-    VTemp1 = VTemp[-1].split()
-    #-------------------------
-    pulo = n_Lattice +4 
-    tag1_str = VTemp[pulo + 1];   tag1 = [float(x) for x in tag1_str.split('_')]   # mismatch_areas_12_21
-    tag2_str = VTemp[pulo + 5];   tag2 = [float(x) for x in tag2_str.split('_')]   # var_areas
-    tag3_str = VTemp[pulo + 9];   tag3 = [float(x) for x in tag3_str.split('_')]   # var_vectors
-    tag4_str = VTemp[pulo + 13];  tag4 = [float(x) for x in tag4_str.split('_')]   # mismatch_angles_12_21
-    tag5_str = VTemp[pulo + 17];  tag5 = [float(x) for x in tag5_str.split('_')]   # var_angles
-    tag6_str = VTemp[pulo + 25];  tag6 = [float(x) for x in tag6_str.split('_')]   # MSCell_1
-    tag7_str = VTemp[pulo + 29];  tag7 = [float(x) for x in tag7_str.split('_')]   # MSCell_2
-    tag8_str = VTemp[pulo + 33];  tag8 = [float(x) for x in tag8_str.split('_')]   # MDeform_1
-    tag9_str = VTemp[pulo + 37];  tag9 = [float(x) for x in tag9_str.split('_')]   # MDeform_2
-    #-----------------------------------------------------------------------------------------
-    data_hash = [tag1, tag2, tag3, tag4, tag5, tag6, tag7, tag8, tag9]
-    #-----------------------------------------------------------------
-    new_id = hashlib.sha1(json.dumps(data_hash, separators=(',', ':')).encode('utf-8')).hexdigest()[:8]
-    #--------------------------------------------------------------------------------------------------
-
-
-    #-------------------------------------------------------
+    VTemp = poscar.readline()
     VTemp = poscar.readline()
     param = float(VTemp)
-    #-------------------------------------------------------
+    #----------------------------
     A = poscar.readline().split()
     B = poscar.readline().split()
-
+    #----------------------------------------------------
     for ii in range(3): VTemp = poscar.readline().split()
     nion = 0
     for j in range(len(VTemp)):  nion += int(VTemp[j])

{samba_ilum-1.0.0.536 → samba_ilum-1.0.0.537}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.536",
+    version = "1.0.0.537",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",