SAMBA-ilum 1.0.0.491__tar.gz → 1.0.0.493__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-1.0.0.491 → samba_ilum-1.0.0.493}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/HeteroStructure_Generator.py +8 -10
  5. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/setup.py +1 -1
  6. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/README.md +0 -0
  8. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/HeteroStructure_Generator_OLD_1.py +0 -0
  16. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/HeteroStructure_Generator_OLD_2.py +0 -0
  17. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/potcar.py +0 -0
  59. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/rotation_axis_check.py +0 -0
  60. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/vdW_DF.py +0 -0
  61. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/xy-scan.py +0 -0
  62. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/xyz-scan.py +0 -0
  64. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/z-scan.py +0 -0
  66. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/setup.cfg +0 -0
{samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/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: 1.0.0.491
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+ Version: 1.0.0.493
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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-1.0.0.491 → samba_ilum-1.0.0.493}/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: 1.0.0.491
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+ Version: 1.0.0.493
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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-1.0.0.491 → samba_ilum-1.0.0.493}/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 = '1.0.0.491'
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+ version = '1.0.0.493'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -1085,16 +1085,14 @@ if (n_test == 1):
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  # Calcular a posição fracionária
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  f = np.dot(T, r)
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- f = np.where(f < 0, f + 1, f)
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-
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- if ((f[0] >= 0.0) and (f[0] <= 1.0)):
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- if ((f[1] >= 0.0) and (f[1] <= 1.0)):
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- if ((f[2] >= 0.0) and (f[2] <= 1.0)):
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- for m in range(3):
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- f[m] = round(f[m], 6)
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- if (f[m] > 0.99999 or f[m] < 0.00001):
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- f[m] = 0.0
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- poscar_new.write(f'{f[0]} {f[1]} {f[2]} {l} \n')
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+ f = f % 1.0
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+
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+ # Ajustar a posição fracionária de átomos muito próximos das bordas
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+ for m in range(3):
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+ f[m] = round(f[m], 6)
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+ if (f[m] > 0.99999 or f[m] < 0.00001): f[m] = 0.0
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+
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+ poscar_new.write(f'{f[0]} {f[1]} {f[2]} {l} \n')
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  #-----------------
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  poscar_new.close()
{samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/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 = "1.0.0.491",
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+ version = "1.0.0.493",
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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-1.0.0.491 → samba_ilum-1.0.0.493}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.491 → samba_ilum-1.0.0.493}/setup.cfg RENAMED
File without changes