SAMBA-ilum 1.0.0.504__tar.gz → 1.0.0.505__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-1.0.0.504 → samba_ilum-1.0.0.505}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/cell_check.py +12 -4
  5. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/setup.py +1 -1
  6. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/README.md +0 -0
  8. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/job.py +0 -0
  53. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/kpoints.py +0 -0
  54. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/lattice_plot3d.py +0 -0
  55. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/make_files.py +0 -0
  56. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/output.py +0 -0
  57. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/potcar.py +0 -0
  58. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/vdW_DF.py +0 -0
  59. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/xy-scan.py +0 -0
  60. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/xy-scan_analysis.py +0 -0
  61. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/xyz-scan.py +0 -0
  62. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/z-scan.py +0 -0
  64. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/z-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/setup.cfg +0 -0
{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/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: 1.0.0.504
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+ Version: 1.0.0.505
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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-1.0.0.504 → samba_ilum-1.0.0.505}/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: 1.0.0.504
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+ Version: 1.0.0.505
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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-1.0.0.504 → samba_ilum-1.0.0.505}/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 = '1.0.0.504'
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+ version = '1.0.0.505'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/samba_ilum/src/cell_check.py RENAMED
@@ -89,20 +89,24 @@ if (len(supercell_files) > 0):
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  #------------------------------------
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- #========================================================
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- # Chegando e Corrigindo o eixo de rotação das células ===
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- #========================================================
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+ #======================================================
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+ # Chegando/Corrigindo o eixo de rotação das células ===
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+ #======================================================
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  axis_correction = 0
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  #------------------
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  for name in files0:
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  Lattice = os.path.join(poscar_dir_path, name)
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  #--------------------------------------------
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+ poscar = open(Lattice, 'r')
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+ VTemp = poscar.readline(); VTemp = str(VTemp)
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+ poscar.close()
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+ #-------------
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  try:
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  estrutura = Structure.from_file(Lattice)
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  sga = SpacegroupAnalyzer(estrutura, symprec=1e-3)
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  operacoes_0 = sga.get_symmetry_operations()
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  operacoes_1 = sga.get_symmetry_operations(cartesian=True)
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-
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+ #-------------
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  angulos_z = []
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  angulos_z_na_origem = []
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  #--------------------------------------------------
@@ -195,6 +199,10 @@ for name in files0:
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  print(f"-------------------------------------------------------------")
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  except np.linalg.LinAlgError:
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  print("ERRO: Não foi possível calcular o deslocamento devido a um erro numérico.")
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+ #-------------------------------------------------------
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+ with open(Lattice, 'r') as file: line = file.readlines()
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+ line[0] = VTemp
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+ with open(Lattice, 'w') as file: file.writelines(line)
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  #---------------------
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  except Exception as e:
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  print(f"Erro Crítico ao processar o file {name}: {e}")
{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/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 = "1.0.0.504",
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+ version = "1.0.0.505",
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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-1.0.0.504 → samba_ilum-1.0.0.505}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.504 → samba_ilum-1.0.0.505}/setup.cfg RENAMED
File without changes