SAMBA-ilum 1.0.0.404__tar.gz → 1.0.0.406__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 (68) hide show
  1. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/output.py +30 -0
  5. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/setup.py +1 -1
  6. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/README.md +0 -0
  8. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  15. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  16. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  17. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  18. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/OLD/job.py +0 -0
  41. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/a-scan.py +0 -0
  45. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/bader +0 -0
  47. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/bader_poscar.py +0 -0
  48. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/bader_update.py +0 -0
  49. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/charge_transfer.py +0 -0
  50. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/chgsum.pl +0 -0
  51. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/contcar_update.py +0 -0
  52. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/data-base_json [backup].py +0 -0
  53. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/data-base_json.py +0 -0
  54. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/data-base_union.py +0 -0
  55. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/energy_scan.py +0 -0
  56. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/job.py +0 -0
  57. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/kpoints.py +0 -0
  58. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/lattice_plot3d.py +0 -0
  59. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/make_files.py +0 -0
  60. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/potcar.py +0 -0
  61. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/vdW_DF.py +0 -0
  62. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/xy-scan.py +0 -0
  63. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/xy-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/xyz-scan.py +0 -0
  65. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/z-scan.py +0 -0
  67. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/z-scan_analysis.py +0 -0
  68. {samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/setup.cfg +0 -0
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
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  Name: SAMBA_ilum
3
- Version: 1.0.0.404
3
+ Version: 1.0.0.406
4
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  Summary: ...
5
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.404
3
+ Version: 1.0.0.406
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/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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  #--------------------
18
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- version = '1.0.0.404'
19
+ version = '1.0.0.406'
20
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/samba_ilum/src/output.py RENAMED
@@ -40,18 +40,32 @@ for i in range(len(folders)):
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  #--------------------------------
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  if (folders[i] == 'scf'):
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  if os.path.isdir(dir_folders + '/Potencial'): shutil.copytree(dir_folders + '/Potencial', 'output/Potencial_scf')
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+ if os.path.isfile(dir_folders + '/informacoes.txt'): shutil.copy(dir_folders + '/informacoes.txt', 'output/info_scf.txt')
44
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
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+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
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+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
43
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
44
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  #--------------------------------
45
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  if (folders[i] == 'scf.SO'):
46
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  if os.path.isdir(dir_folders + '/Potencial'): shutil.copytree(dir_folders + '/Potencial', 'output/Potencial_scf_SO')
51
+ if os.path.isfile(dir_folders + '/informacoes.txt'): shutil.copy(dir_folders + '/informacoes.txt', 'output/info_scf_SO.txt')
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+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
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+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
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+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
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  #--------------------------------
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  if (folders[i] == 'dos'):
50
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  if os.path.isdir(dir_folders + '/DOS'): shutil.copytree(dir_folders + '/DOS', 'output/DOS')
59
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
60
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
61
+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
51
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
52
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  #--------------------------------
53
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  if (folders[i] == 'dos.SO'):
54
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  if os.path.isdir(dir_folders + '/DOS'): shutil.copytree(dir_folders + '/DOS', 'output/DOS_SO')
66
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
67
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
68
+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
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  #--------------------------------
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  if (folders[i] == 'bands'):
@@ -60,6 +74,10 @@ for i in range(len(folders)):
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  if os.path.isdir(dir_folders + '/Localizacao'): shutil.copytree(dir_folders + '/Localizacao', 'output/Localizacao')
61
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  if os.path.isdir(dir_folders + '/Potencial'): shutil.copytree(dir_folders + '/Potencial', 'output/Potencial_bands')
62
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  if os.path.isdir(dir_folders): shutil.copyfile(dir_folders + '/informacoes.txt', 'output/informacoes.txt')
77
+ if os.path.isfile(dir_folders + '/informacoes.txt'): shutil.copy(dir_folders + '/informacoes.txt', 'output/info_bands.txt')
78
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
79
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
80
+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
63
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
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  #--------------------------------
65
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  if (folders[i] == 'bands.SO'):
@@ -69,13 +87,25 @@ for i in range(len(folders)):
69
87
  if os.path.isdir(dir_folders + '/Localizacao'): shutil.copytree(dir_folders + '/Localizacao', 'output/Localizacao_SO')
70
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  if os.path.isdir(dir_folders + '/Potencial'): shutil.copytree(dir_folders + '/Potencial', 'output/Potencial_bands_SO')
71
89
  if os.path.isdir(dir_folders): shutil.copyfile(dir_folders + '/informacoes.txt', 'output/informacoes_SO.txt')
90
+ if os.path.isfile(dir_folders + '/informacoes.txt'): shutil.copy(dir_folders + '/informacoes.txt', 'output/info_bands_SO.txt')
91
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
92
+ if os.path.isfile(folders[i] + '/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
93
+ if os.path.isfile(folders[i] + '/CONTCAR'): shutil.copy(folders[i] + '/CONTCAR', 'output/CONTCAR')
72
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  # if os.path.isdir(dir_folders): shutil.rmtree(dir_folders)
73
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  #--------------------------------
74
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  if (folders[i] == 'bader'):
75
97
  if os.path.isdir(folders[i] + '/Charge_transfer'): shutil.copytree(folders[i] + '/Charge_transfer', 'output/Charge_transfer')
76
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  # if os.path.isdir(folders[i] + '/Charge_transfer'): shutil.rmtree(folders[i] + '/Charge_transfer')
99
+ if os.path.isfile(folders[i] + '/HeteroStructure/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
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+ if os.path.isfile(folders[i] + '/HeteroStructure/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
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+ if os.path.isfile(folders[i] + '/material_1/POSCAR'): shutil.copy(folders[i] + '/material_1/POSCAR', 'output/POSCAR.material_1')
102
+ if os.path.isfile(folders[i] + '/material_2/POSCAR'): shutil.copy(folders[i] + '/material_2/POSCAR', 'output/POSCAR.material_2')
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  #--------------------------------
78
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  if (folders[i] == 'bader.SO'):
79
105
  if os.path.isdir(folders[i] + '/Charge_transfer'): shutil.copytree(folders[i] + '/Charge_transfer', 'output/Charge_transfer_SO')
106
+ if os.path.isfile(folders[i] + '/HeteroStructure/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR.info')
107
+ if os.path.isfile(folders[i] + '/HeteroStructure/POSCAR'): shutil.copy(folders[i] + '/POSCAR', 'output/POSCAR')
108
+ if os.path.isfile(folders[i] + '/material_1/POSCAR'): shutil.copy(folders[i] + '/material_1/POSCAR', 'output/POSCAR.material_1')
109
+ if os.path.isfile(folders[i] + '/material_2/POSCAR'): shutil.copy(folders[i] + '/material_2/POSCAR', 'output/POSCAR.material_2')
80
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  # if os.path.isdir(folders[i] + '/Charge_transfer'): shutil.rmtree(folders[i] + '/Charge_transfer')
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  #--------------------------------
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.404",
9
+ version = "1.0.0.406",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.404 → samba_ilum-1.0.0.406}/setup.cfg RENAMED
File without changes