SAMBA-ilum 1.0.0.514__tar.gz → 1.0.0.515__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 (65) hide show
  1. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/HeteroStructure_Generator.py +14 -14
  5. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/setup.py +1 -1
  6. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/README.md +0 -0
  8. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  16. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  17. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  18. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/_info_pseudo.py +0 -0
  39. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/a-scan.py +0 -0
  40. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/a-scan_analysis.py +0 -0
  41. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/bader +0 -0
  42. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/bader_poscar.py +0 -0
  43. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/bader_update.py +0 -0
  44. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/cell_check.py +0 -0
  45. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/job.py +0 -0
  53. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/kpoints.py +0 -0
  54. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/lattice_plot3d.py +0 -0
  55. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/make_files.py +0 -0
  56. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/output.py +0 -0
  57. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/potcar.py +0 -0
  58. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/vdW_DF.py +0 -0
  59. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/xy-scan.py +0 -0
  60. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/xy-scan_analysis.py +0 -0
  61. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/xyz-scan.py +0 -0
  62. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/z-scan.py +0 -0
  64. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/z-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/setup.cfg +0 -0
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.514
3
+ Version: 1.0.0.515
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.514
3
+ Version: 1.0.0.515
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/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
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19
- version = '1.0.0.514'
19
+ version = '1.0.0.515'
20
20
 
21
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  print(" ")
22
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  print("=============================================================")
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -545,9 +545,9 @@ for k in range(n_Lattice):
545
545
 
546
546
 
547
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  print(f' ')
548
- print(f'===========================================================================================================')
548
+ print(f'=====================================================================================================')
549
549
  print(f'Step {n}: Analyzing all possible cells of the {k+1} Material (Linear combinations of vectors A1 and A2) ===')
550
- print(f'===========================================================================================================')
550
+ print(f'=====================================================================================================')
551
551
 
552
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  #--------------------------------------------------
553
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  temp = 1.0; number = -1; n_passos = len(vx)*len(vx)
@@ -738,9 +738,9 @@ else:
738
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  n += 1
739
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  #----------
740
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  print(f' ')
741
- print(f'================================================================')
741
+ print(f'==============================================================')
742
742
  print(f'Step {n}: Analyzing lattices matches (1st and 2nd materials) ===')
743
- print(f'================================================================')
743
+ print(f'==============================================================')
744
744
 
745
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  files = os.listdir(diret + 'cells_Lattice1')
746
746
  #===========================================
@@ -957,9 +957,9 @@ if (n_test == 0):
957
957
  n += 1
958
958
  #----------
959
959
  print(f' ')
960
- print(f'============================================================================')
960
+ print(f'================================================================')
961
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  print(f'Step {n}: Writing the POSCAR files for the {n_Lattice} material lattices ===')
962
- print(f'============================================================================')
962
+ print(f'================================================================')
963
963
 
964
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  if (n_test == 1):
965
965
  for s in range(len(dir_matchings)):
@@ -1161,9 +1161,9 @@ if (n_test == 1):
1161
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  n += 1
1162
1162
  #----------
1163
1163
  print(f' ')
1164
- print(f'===============================================================')
1164
+ print(f'=============================================================')
1165
1165
  print(f'Step {n}: Writing the Heterostructures POSCAR files ===========')
1166
- print(f'===============================================================')
1166
+ print(f'=============================================================')
1167
1167
 
1168
1168
  if (n_test == 1):
1169
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  for s in range(len(dir_matchings)):
@@ -1629,9 +1629,9 @@ print(f'{n_structures} cells were identified')
1629
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  n += 1
1630
1630
  #----------
1631
1631
  print(f' ')
1632
- print(f'============================================')
1632
+ print(f'====================================')
1633
1633
  print(f'Step {n}: Excluding non-unit cells ===')
1634
- print(f'============================================')
1634
+ print(f'====================================')
1635
1635
 
1636
1636
  files0 = os.listdir(diret2)
1637
1637
  n_exclusion = 0
@@ -1711,9 +1711,9 @@ print(f'{n_structures} remaining cells')
1711
1711
  n += 1
1712
1712
  #----------
1713
1713
  print(f' ')
1714
- print(f'========================================')
1714
+ print(f'======================================')
1715
1715
  print(f'Step {n}: Deleting Similar Lattices ====')
1716
- print(f'========================================')
1716
+ print(f'======================================')
1717
1717
 
1718
1718
  files0 = os.listdir(diret2)
1719
1719
  n_exclusion = 0
@@ -2046,9 +2046,9 @@ print(f'============================================')
2046
2046
  n += 1
2047
2047
  #----------
2048
2048
  print(f' ')
2049
- print(f'==========================================')
2049
+ print(f'========================================')
2050
2050
  print(f'Step {n}: Adjusting direct coordinates ===')
2051
- print(f'==========================================')
2051
+ print(f'========================================')
2052
2052
 
2053
2053
  if (loop_ht == 0):
2054
2054
  dir1 = dir_files + '/' + dir_o + '/'
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.514",
9
+ version = "1.0.0.515",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.514 → samba_ilum-1.0.0.515}/setup.cfg RENAMED
File without changes