SAMBA-ilum 1.0.0.551__tar.gz → 1.0.0.553__tar.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
  1. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/HeteroStructure_Generator.py +23 -5
  5. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/cell_check.py +4 -3
  6. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/setup.py +1 -1
  7. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/README.md +0 -0
  9. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  17. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/poscar_fix_direct_coord.py +0 -0
  59. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/potcar.py +0 -0
  60. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/vdW_DF.py +0 -0
  61. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/xy-scan.py +0 -0
  62. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/xyz-scan.py +0 -0
  64. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/z-scan.py +0 -0
  66. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/setup.cfg +0 -0
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.551
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+ Version: 1.0.0.553
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  Summary: ...
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.551
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+ Version: 1.0.0.553
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  Summary: ...
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
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  print(f'{dir_samba}')
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  #--------------------
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- version = '1.0.0.551'
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+ version = '1.0.0.553'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -35,14 +35,32 @@ if (crit_area <= 0.0): crit_area = 0.01
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  #-----------------------------------------------------------------------------------------------------------------------------------------------
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  # Temporary label for the inequivalent ions of the cell used (assuming a unit cell) ------------------------------------------------------------
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  #-----------------------------------------------------------------------------------------------------------------------------------------------
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- letters = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
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- alphabet = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
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+ # letters = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
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+ # alphabet = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W']
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  #---------------------------------------------------
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  # Generating 26026 temporary labels for lattice ions
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  #---------------------------------------------------
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- for k in range(1000):
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- for i in range(len(letters)):
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- alphabet.append(letters[i] + str(k+1))
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+ # for k in range(1000):
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+ # for i in range(len(letters)):
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+ # alphabet.append(letters[i] + str(k+1))
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+ #-------------------------------------------------
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+ # Generating 702 temporary labels for lattice ions
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+ #-------------------------------------------------
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+ # Lista de caracteres base para os rótulos
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+ letters = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
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+ alphabet = []
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+ #-------------------------------------
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+ # Adds 1-character labels (A, B, C...)
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+ for char in letters:
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+ alphabet.append(char)
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+ #-------------------------------------------
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+ # Adds 2-character labels (AA, AB, AC... ZZ)
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+ for char1 in letters:
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+ for char2 in letters:
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+ alphabet.append(char1 + char2)
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+ #-------------------------------------
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+
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+
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  #--------------------------------------------------------------------------------------------------------------------
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  vLattice = [dir_poscar + '/' + Lattice1, dir_poscar + '/' + Lattice2, dir_poscar + '/' + Lattice3]; n = n_Lattice -2
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  label_htstructure = ''; label_material = ['']*n_Lattice
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/samba_ilum/src/cell_check.py RENAMED
@@ -126,7 +126,8 @@ if ( (len(supercell_files) > 0) and (run_input == 'yes') ):
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  axis_correction = 0
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  #------------------
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  delete_hidden_files(poscar_dir_path)
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- #-----------------------------------
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+ backup_dir = 'temp_backup_dir'
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+ #-----------------------------
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  for name in files0:
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  Lattice = os.path.join(poscar_dir_path, name)
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  #--------------------------------------------
@@ -248,7 +249,7 @@ for name in files0:
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  print(f"Critical Error processing file {name}: {e}")
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  if (axis_correction > 0): sys.exit()
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- #------------------------
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- shutil.rmtree(backup_dir)
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+ #--------------------------------------------------------------
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+ if (backup_dir != 'temp_backup_dir'): shutil.rmtree(backup_dir)
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  delete_hidden_files(poscar_dir_path)
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  #-----------------------------------
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
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  setup(
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  name = "SAMBA_ilum",
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- version = "1.0.0.551",
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+ version = "1.0.0.553",
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
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  description = "...",
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  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.551 → samba_ilum-1.0.0.553}/setup.cfg RENAMED
File without changes