PyPI - SAMBA-ilum - Versions diffs - 1.0.0.549__tar.gz → 1.0.0.552__tar.gz - Mend

SAMBA-ilum 1.0.0.549tar.gz → 1.0.0.552tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (67) hide show

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.549
+Version: 1.0.0.552
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/SAMBA_ilum.egg-info/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.549
+Version: 1.0.0.552
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/__init__.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/__main__.py RENAMED Viewed

@@ -1,5 +1,4 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import subprocess
@@ -17,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
-version = '1.0.0.549'
+version = '1.0.0.552'
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/BZ_2D.py RENAMED Viewed

@@ -1,5 +1,4 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import sys

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/HeteroStructure_Generator.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 # from pymatgen.io.vasp import Poscar
 # from pymatgen.core import Structure
@@ -42,7 +42,7 @@ alphabet    = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M',
 #---------------------------------------------------
 for k in range(1000):
     for i in range(len(letters)):
-        alphabet.append(letters[i] + str(k+1))
+        alphabet.append(letters[i] + str(k+1))
 #--------------------------------------------------------------------------------------------------------------------
 vLattice = [dir_poscar + '/' + Lattice1, dir_poscar + '/' + Lattice2, dir_poscar + '/' + Lattice3];  n = n_Lattice -2
 label_htstructure = '';  label_material = ['']*n_Lattice

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/INPUTS/Hubbard_U_values.txt RENAMED Viewed

@@ -1,10 +1,13 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 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-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input RENAMED Viewed

@@ -1,5 +1,4 @@
 # SAMBA Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #=========================================================================================================================
 # Important notes !!! ====================================================================================================

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #=======================================================
 # Python virtual environment directory -----------------

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/_info_pseudo.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import os

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/a-scan.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/a-scan_analysis.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 from scipy.interpolate import interp1d
 import matplotlib.pyplot as plt

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/bader_poscar.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #---------------------------------------
 poscar = open(dir_task + '/POSCAR', 'r')

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/bader_update.py RENAMED Viewed

@@ -1,8 +1,8 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import shutil
 #---------------------------
 poscar = open('POSCAR', 'r')
 #--------------------------------

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/cell_check.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 print("==================================")
 print("Wait a moment ====================")
@@ -126,7 +126,8 @@ if ( (len(supercell_files) > 0) and (run_input == 'yes') ):
 axis_correction = 0
 #------------------
 delete_hidden_files(poscar_dir_path)
-#-----------------------------------
+backup_dir = 'temp_backup_dir'
+#-----------------------------
 for name in files0:
     Lattice = os.path.join(poscar_dir_path, name)
     #--------------------------------------------
@@ -248,7 +249,7 @@ for name in files0:
         print(f"Critical Error processing file {name}: {e}")
         if (axis_correction > 0): sys.exit()
-#------------------------
-shutil.rmtree(backup_dir)
+#--------------------------------------------------------------
+if (backup_dir != 'temp_backup_dir'): shutil.rmtree(backup_dir)
 delete_hidden_files(poscar_dir_path)
 #-----------------------------------

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/charge_transfer.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/contcar_update.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #===========================
 poscar = open('POSCAR', 'r')

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/data-base_json.py RENAMED Viewed

@@ -1,5 +1,4 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 from pymatgen.io.vasp import Poscar
 from pymatgen.core import Structure

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/data-base_union.py RENAMED Viewed

@@ -1,5 +1,4 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import json
 import os

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/energy_scan.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import os

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/hubbard_correction.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import sys
 import os

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/job.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #------------------------------------------------
 vasp_std_1 = 'mpirun -n ${SLURM_NTASKS} vasp_std'

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/kpoints.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 os.chdir(path_vaspkit)

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/lattice_plot3d.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 from pymatgen.io.vasp import Poscar
 from pymatgen.core import Structure

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/make_files.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 from pymatgen.io.vasp import Poscar
 from pymatgen.core import Structure

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/output.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import os
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/poscar_fix_direct_coord.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/potcar.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 #-----------------------------
 poscar = open(dir_poscar, 'r')

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/vdW_DF.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 if (vdWDF != 'none'):
    #==================

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/xy-scan.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/xy-scan_analysis.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 # Note: Introduce the original vacuum into the final POSCAR file

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/xyz-scan.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/xyz-scan_analysis.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 # Note: Introduce the original vacuum into the final POSCAR file

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/z-scan.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 import numpy as np
 import shutil

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/samba_ilum/src/z-scan_analysis.py RENAMED Viewed

@@ -1,5 +1,5 @@
 # SAMBA_ilum Copyright (C) 2025 - Closed source
-# GNU GPL-3.0 license
 from scipy.interpolate import interp1d
 import matplotlib.pyplot as plt

{samba_ilum-1.0.0.549 → samba_ilum-1.0.0.552}/setup.py RENAMED Viewed

@@ -6,7 +6,7 @@ import json
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.549",
+    version = "1.0.0.552",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",