SAMBA-ilum 1.0.0.463__tar.gz → 1.0.0.465__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 (64) hide show
  1. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/__main__.py +2 -2
  4. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/HeteroStructure_Generator.py +11 -1
  5. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bader +1 -1
  6. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bader.SO +1 -1
  7. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bands +1 -1
  8. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bands.SO +1 -1
  9. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_dos +1 -1
  10. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_dos.SO +1 -1
  11. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_relax +1 -1
  12. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_scf +1 -1
  13. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_scf.SO +1 -1
  14. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +2 -1
  15. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/setup.py +1 -1
  16. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/LICENSE.txt +0 -0
  17. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/README.md +0 -0
  18. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  19. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  20. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  21. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/requires.txt +0 -0
  22. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  23. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/__init__.py +0 -0
  24. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/BZ_2D.py +0 -0
  25. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  26. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/_info_pseudo.py +0 -0
  39. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/a-scan.py +0 -0
  40. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/a-scan_analysis.py +0 -0
  41. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/bader +0 -0
  42. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/bader_poscar.py +0 -0
  43. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/bader_update.py +0 -0
  44. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/charge_transfer.py +0 -0
  45. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/chgsum.pl +0 -0
  46. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/contcar_update.py +0 -0
  47. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/data-base_json.py +0 -0
  48. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/data-base_union.py +0 -0
  49. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/energy_scan.py +0 -0
  50. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/hubbard_correction.py +0 -0
  51. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/job.py +0 -0
  52. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/setup.cfg +0 -0
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.463
3
+ Version: 1.0.0.465
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-1.0.0.463 → samba_ilum-1.0.0.465}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.463
3
+ Version: 1.0.0.465
4
4
  Summary: ...
5
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  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
16
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  print(f'{dir_samba}')
17
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  #--------------------
18
18
 
19
- version = '1.0.0.463'
19
+ version = '1.0.0.465'
20
20
 
21
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  print(" ")
22
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  print("=============================================================")
@@ -30,7 +30,7 @@ print(" / ___// | / |/ / __ )/ | (_) /_ ______ ___ ")
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  print(""" \__ \/ /| | / /|_/ / __ / /| | / / / / / / __ `___\ """)
31
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  print(" ___/ / ___ |/ / / / /_/ / ___ | / / / /_/ / / / / / /")
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  print("/____/_/ |_/_/ /_/_____/_/ |_| /_/_/\__,_/_/ /_/ /_/ ")
33
- print(f'Simulation and Automated Methods for Bilayer Analysis v{version}')
33
+ print(f'Simulation and Automated Methods for Bilayer Analysis v{version}')
34
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  print(" ")
35
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36
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  #------------------------------------------------
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -56,6 +56,8 @@ dZ = [0]*3; dens_ions = [0]*3; n = 0
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  orig = 0 # [0] O centro da SuperCélula será a origem do sistema de coordenadas.
57
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  # [1] O centro do vetor A1 da SuperCélula será a origem do sistema de coordenadas.
58
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  #--------------------------------------------------------------------------------------------
59
+ if (mismatch_type < 0 or mismatch_type > 3): mismatch_type = 0
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+ #-------------------------------------------------------------
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60
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  #----------------------------------------------------------
@@ -1285,7 +1287,7 @@ if (n_test == 1):
1285
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  VTemp2 = poscar2.readline()
1286
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  if (n_Lattice == 3): VTemp3 = poscar3.readline()
1287
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  #================================================
1288
- if (mismatch_type == 0 or mismatch_type == 1):
1290
+ if (mismatch_type >= 0 and mismatch_type <= 3):
1289
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  #--------------------------
1290
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  VTemp1 = poscar1.readline()
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  VTemp2 = poscar2.readline()
@@ -1338,6 +1340,14 @@ if (n_test == 1):
1338
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  if (mismatch_type == 1):
1339
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  A_int = A1
1340
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  B_int = B1
1343
+ #-----------------------
1344
+ if (mismatch_type == 2):
1345
+ A_int = A2_rotated
1346
+ B_int = B2_rotated
1347
+ #-----------------------
1348
+ if (mismatch_type == 3):
1349
+ A_int = A3_rotated
1350
+ B_int = B3_rotated
1341
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  #--------------------------------
1342
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  mod_A_int = np.linalg.norm(A_int)
1343
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  mod_B_int = np.linalg.norm(B_int)
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -1,6 +1,6 @@
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  SYSTEM = "VASP"
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  NELMIN = 4
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- NELM = 60
3
+ NELM = 120
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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  replace_ispin
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED
@@ -1,6 +1,6 @@
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  SYSTEM = "VASP-SO"
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  NELMIN = 4
3
- NELM = 60
3
+ NELM = 120
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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  ISMEAR = -1
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bands RENAMED
@@ -1,6 +1,6 @@
1
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  SYSTEM = "VASP"
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  NELMIN = 4
3
- NELM = 201
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+ NELM = 120
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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  replace_ispin
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_bands.SO RENAMED
@@ -1,6 +1,6 @@
1
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  SYSTEM = "VASP-SO"
2
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  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
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  EDIFFG = -1E-3
6
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  ISMEAR = -1
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_dos RENAMED
@@ -1,6 +1,6 @@
1
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  SYSTEM = "VASP"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
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  replace_ispin
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_dos.SO RENAMED
@@ -1,6 +1,6 @@
1
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  SYSTEM = "VASP-SO"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
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  ISMEAR = -5
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_relax RENAMED
@@ -1,6 +1,6 @@
1
1
  SYSTEM = "VASP"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
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  # replace_ispin
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_scf RENAMED
@@ -1,6 +1,6 @@
1
1
  SYSTEM = "VASP"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
6
  replace_ispin
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/INCAR_scf.SO RENAMED
@@ -1,6 +1,6 @@
1
1
  SYSTEM = "VASP-SO"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 120
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
6
  ISMEAR = -1
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input RENAMED
@@ -55,7 +55,8 @@ ions_crit_f = 100 # Critério para o nº máximo de átomos
55
55
  angle_min = 15.0 # Angulo minímo de abertura entre os vetores A1 e A2
56
56
  angle_max = 165.0 # Angulo máximo de abertura entre os vetores A1 e A2
57
57
  #----------------------------------
58
- mismatch_type = 0 # Deformação aplicada: [0] Distribuida proporcionalmente entre os materiais, [1] Aplicado ao 2º e 3º Materiais
58
+ mismatch_type = 0 # Deformação aplicada: [0] Distribuida proporcionalmente entre os materiais
59
+ # [1], [2] ou [3] mantém o 1º, 2º ou 3º material fixo, deformando os demais.
59
60
  #----------------------------------
60
61
  rot_angle_calc = 'center_cell' # 'center_cell', 'A1' ou 'A2' Vetor com relação ao qual o ângulo de rotação entre os materiais é cálculado
61
62
  #----------------------------------
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.463",
9
+ version = "1.0.0.465",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.463 → samba_ilum-1.0.0.465}/setup.cfg RENAMED
File without changes