SAMBA-ilum 1.0.0.520__tar.gz → 1.0.0.522__tar.gz

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.520
+Version: 1.0.0.522
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.520
+Version: 1.0.0.522
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -39,6 +39,7 @@ samba_ilum/src/xyz-scan.py
 samba_ilum/src/xyz-scan_analysis.py
 samba_ilum/src/z-scan.py
 samba_ilum/src/z-scan_analysis.py
+samba_ilum/src/INPUTS/Hubbard_U_values.txt
 samba_ilum/src/INPUTS/INCAR_a-scan
 samba_ilum/src/INPUTS/INCAR_bader
 samba_ilum/src/INPUTS/INCAR_bader.SO

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.520'
+version = '1.0.0.522'
 
 print(" ")
 print("=============================================================")

samba_ilum-1.0.0.522/samba_ilum/src/INPUTS/Hubbard_U_values.txt

@@ -0,0 +1,11 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+
+
+U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,  
+             "La": 6.0, "Ce": 5.0, "Nd": 5.0, "Sm": 5.0, "Eu": 5.0, "Gd": 5.0,  
+             "Tb": 5.0, "Dy": 5.0, "Ho": 5.0, "Er": 5.0, "Tm": 5.0, "Yb": 5.0, "U": 4.0}
+
+LDAUL_VALORES = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,  
+                 "La": 3, "Ce": 3, "Nd": 3, "Sm": 3, "Eu": 3, "Gd": 3,  
+                 "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/samba_ilum/src/cell_check.py

@@ -14,15 +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))]
 
 
@@ -88,6 +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]
@@ -126,7 +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:
@@ -161,6 +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)
     #--------------------------------------------
@@ -281,3 +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-1.0.0.520 → samba_ilum-1.0.0.522}/samba_ilum/src/hubbard_correction.py

@@ -8,13 +8,9 @@ import os
 with open(dir_poscar_file + '/POSCAR', "r") as file: lines = file.readlines()
 elements  = lines[5].split()
 
-U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,  
-             "La": 6.0, "Ce": 5.0, "Nd": 5.0, "Sm": 5.0, "Eu": 5.0, "Gd": 5.0,  
-             "Tb": 5.0, "Dy": 5.0, "Ho": 5.0, "Er": 5.0, "Tm": 5.0, "Yb": 5.0, "U": 4.0}
-
-LDAUL_VALORES = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,  
-                 "La": 3, "Ce": 3, "Nd": 3, "Sm": 3, "Eu": 3, "Gd": 3,  
-                 "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}
+#------------------------------------------------------
+exec(open(dir_inputs + '/Hubbard_U_values.txt').read())
+#------------------------------------------------------
 
 lmaxmix = 2
 if any(LDAUL_VALORES.get(el, -1) == 2 for el in elements): lmaxmix = 3  # d-orbitals

{samba_ilum-1.0.0.520 → samba_ilum-1.0.0.522}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.520",
+    version = "1.0.0.522",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",