SAMBA-ilum 1.1.0.103__tar.gz → 1.1.0.104__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 (69) hide show
  1. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/PKG-INFO +1 -1
  2. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/HeteroStructure_Generator.py +11 -11
  5. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/setup.py +1 -1
  6. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/LICENSE.txt +0 -0
  7. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/README.md +0 -0
  8. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/HeteroStructure_Generator_Backup_001.py +0 -0
  16. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/HeteroStructure_Generator_OLD.py +0 -0
  17. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  18. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  19. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  20. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  21. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  22. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  23. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  24. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  25. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  26. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  27. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  28. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  29. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  30. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  31. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  32. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  33. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  34. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  35. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  36. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  37. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  38. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  39. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  40. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  41. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/_info_pseudo.py +0 -0
  42. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/a-scan.py +0 -0
  43. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/a-scan_analysis.py +0 -0
  44. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/bader +0 -0
  45. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/bader_poscar.py +0 -0
  46. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/bader_update.py +0 -0
  47. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/cell_check.py +0 -0
  48. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/charge_transfer.py +0 -0
  49. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/chgsum.pl +0 -0
  50. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/contcar_update.py +0 -0
  51. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/data-base_json.py +0 -0
  52. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/data-base_union.py +0 -0
  53. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/energy_scan.py +0 -0
  54. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/hubbard_correction.py +0 -0
  55. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/job.py +0 -0
  56. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/kpoints.py +0 -0
  57. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/lattice_plot3d.py +0 -0
  58. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/make_files.py +0 -0
  59. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/output.py +0 -0
  60. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/poscar_fix_direct_coord.py +0 -0
  61. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/potcar.py +0 -0
  62. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/vdW_DF.py +0 -0
  63. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/xy-scan.py +0 -0
  64. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/xy-scan_analysis.py +0 -0
  65. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/xyz-scan.py +0 -0
  66. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  67. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/z-scan.py +0 -0
  68. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/z-scan_analysis.py +0 -0
  69. {samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/setup.cfg +0 -0
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.103
3
+ Version: 1.1.0.104
4
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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-1.1.0.103 → samba_ilum-1.1.0.104}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.103
3
+ Version: 1.1.0.104
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/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}')
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  #--------------------
18
18
 
19
- version = '1.1.0.103'
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+ version = '1.1.0.104'
20
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21
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  print(" ")
22
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  print("=============================================================")
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -336,9 +336,9 @@ for k in range(n_Lattice):
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337
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338
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  print(f' ')
339
- print(f'=====================================================================================================')
339
+ print(f'=================================================================================================')
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  print(f'Step {n}: Analyzing all possible cells of the {k+1} Material (Linear combinations of vectors A1 and A2)')
341
- print(f'=====================================================================================================')
341
+ print(f'=================================================================================================')
342
342
 
343
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  #--------------------------------------------------
344
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  temp = 1.0; number = -1; n_passos = len(vx)*len(vx)
@@ -898,9 +898,9 @@ print(f'{num_lines_f} remaining cells')
898
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  n += 1
899
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  #----------
900
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  print(f' ')
901
- print(f'======================================================================')
901
+ print(f'============================================================')
902
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  print(f'Step {n}: Writing the POSCAR files for the {n_Lattice} material lattices')
903
- print(f'======================================================================')
903
+ print(f'============================================================')
904
904
 
905
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  if (n_test == 1):
906
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  temp = 1.0; number = -1; n_passos = len(dir_matchings)
@@ -1547,7 +1547,7 @@ if (len(files0) == 0):
1547
1547
 
1548
1548
 
1549
1549
  #========================================================
1550
- print(f'--------------------------------------')
1550
+ print(f'--------------------------------')
1551
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  print(f'{n_exclusion} cells were filtered/excluded')
1552
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  print(f'{n_structures} remaining cells')
1553
1553
  #========================================================
@@ -1682,7 +1682,7 @@ for i in range(len(files0)):
1682
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  files1 = os.listdir(diret2 + files0[i])
1683
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  n_structures += len(files1)
1684
1684
  #========================================================
1685
- print(f'--------------------------------------')
1685
+ print(f'---------------------------------')
1686
1686
  print(f'{n_exclusion} cells were filtered/excluded')
1687
1687
  print(f'{n_structures} remaining cells')
1688
1688
  #========================================================
@@ -1834,12 +1834,12 @@ while n_exclusion_cont != 2:
1834
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  n_structures = len(files)
1835
1835
  #------------------------
1836
1836
 
1837
- print(f'============================================')
1837
+ print(f'=================================')
1838
1838
  print(f'{n_exclusion} cells were filtered/excluded')
1839
- print(f'--------------------------------------------')
1839
+ print(f'---------------------------------')
1840
1840
  if (n_structures == 1): print(f'Only one cell was found')
1841
1841
  if (n_structures > 1): print(f'{n_structures} cells were found')
1842
- print(f'============================================')
1842
+ print(f'=================================')
1843
1843
 
1844
1844
  if (n_exclusion != 0): n_exclusion_cont = 0
1845
1845
  if (n_exclusion == 0): n_exclusion_cont += 1
@@ -1957,9 +1957,9 @@ for i in range(len(files)):
1957
1957
  n += 1
1958
1958
  #----------
1959
1959
  print(f' ')
1960
- print(f'====================================')
1960
+ print(f'=====================================')
1961
1961
  print(f'Step {n}: Adjusting direct coordinates')
1962
- print(f'====================================')
1962
+ print(f'=====================================')
1963
1963
 
1964
1964
  if (loop_ht == 0):
1965
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  dir1 = dir_files + '/' + dir_o + '/'
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.1.0.103",
9
+ version = "1.1.0.104",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/README.md RENAMED
File without changes
{samba_ilum-1.1.0.103 → samba_ilum-1.1.0.104}/setup.cfg RENAMED
File without changes