SAMBA-ilum 1.0.0.504__tar.gz → 1.0.0.506__tar.gz

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.504
+Version: 1.0.0.506
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.504
+Version: 1.0.0.506
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.504'
+version = '1.0.0.506'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/samba_ilum/src/cell_check.py

@@ -89,20 +89,24 @@ if (len(supercell_files) > 0):
    #------------------------------------
 
 
-#========================================================
-# Chegando e Corrigindo o eixo de rotação das células ===
-#========================================================
+#======================================================
+# Chegando/Corrigindo o eixo de rotação das células ===
+#======================================================
 axis_correction = 0
 #------------------
 for name in files0:
     Lattice = os.path.join(poscar_dir_path, name)
     #--------------------------------------------
+    poscar = open(Lattice, 'r')
+    VTemp = poscar.readline();  VTemp = str(VTemp)
+    poscar.close()
+    #-------------
     try:
         estrutura = Structure.from_file(Lattice)
         sga = SpacegroupAnalyzer(estrutura, symprec=1e-3)
         operacoes_0 = sga.get_symmetry_operations()
         operacoes_1 = sga.get_symmetry_operations(cartesian=True)
-        
+        #-------------
         angulos_z = []
         angulos_z_na_origem = []
         #--------------------------------------------------
@@ -195,6 +199,10 @@ for name in files0:
                     print(f"-------------------------------------------------------------")
                 except np.linalg.LinAlgError:
                     print("ERRO: Não foi possível calcular o deslocamento devido a um erro numérico.")
+            #-------------------------------------------------------
+            with open(Lattice, 'r') as file: line = file.readlines()
+            line[0] = VTemp
+            with open(Lattice, 'w') as file: file.writelines(line)
     #---------------------
     except Exception as e:
         print(f"Erro Crítico ao processar o file {name}: {e}")

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/samba_ilum/src/make_files.py

@@ -7,6 +7,7 @@ from pymatgen.analysis.structure_matcher import StructureMatcher
 #---------------------------------------------------------------
 import random
 import shutil
+import glob
 import uuid
 import sys  
 import os
@@ -19,13 +20,14 @@ print("")
 
 
 #----------------------------------------------------------------------------
-# Função para simular a digitação de comandos no terminal Linux -------------
+# Função para excluir arquivos ocultos --------------------------------------
 #----------------------------------------------------------------------------
-def command_terminal(command):
-    command = command.split()
-    vector_command = []
-    for i in range(len(command)):  vector_command.append(command[i])
-    subprocess.run(vector_command)
+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
 
 #----------------------------------------------------------------------------
 # Função para listar todas os arquivos dentro de um dado diretório ----------
@@ -142,8 +144,9 @@ print("Criando diretórios e copiando arquivos POSCAR e de input do VASProcar --
 print("-------------------------------------------------------------------------")
 
 #-----------------------------------------------------
-command_terminal('rm ' + dir_files + '/Structures/.*')
-#-----------------------------------------------------
+structures_dir = os.path.join(dir_files, 'Structures')
+delete_hidden_files(structures_dir)
+#----------------------------------
 
 files = list_files(dir_files + '/Structures')
 #--------------------------------------------

{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.506}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.504",
+    version = "1.0.0.506",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",