SAMBA-ilum 1.0.0.476__tar.gz → 1.0.0.477__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 (66) hide show
  1. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/__main__.py +9 -1
  4. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/HeteroStructure_Generator.py +0 -7
  5. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/rotation_axis_check.py +4 -4
  6. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/setup.py +1 -1
  7. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/README.md +0 -0
  9. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/HeteroStructure_Generator_OLD.py +0 -0
  17. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/potcar.py +0 -0
  59. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/vdW_DF.py +0 -0
  60. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/xy-scan.py +0 -0
  61. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/xy-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/xyz-scan.py +0 -0
  63. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/z-scan.py +0 -0
  65. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/z-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/setup.cfg +0 -0
{samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/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: 1.0.0.476
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+ Version: 1.0.0.477
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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-1.0.0.476 → samba_ilum-1.0.0.477}/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: 1.0.0.476
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+ Version: 1.0.0.477
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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-1.0.0.476 → samba_ilum-1.0.0.477}/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 = '1.0.0.476'
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+ version = '1.0.0.477'
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  print(" ")
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  print("=============================================================")
@@ -121,6 +121,14 @@ if (tarefa == 1):
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  #------------------------------------------------------------
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+ #=======================================================
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+ # Checagem da estrutura dos arquivos POSCAR, com relação
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+ # ao ângulo de rotação em relação ao eixo-z ============
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+ #=======================================================
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+ exec(open(dir_codes + '/rotation_axis_check.py').read())
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+ #=======================================================
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+
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+
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  if (loop_ht == 1):
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  #--------------
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  n_Lattice = 2
{samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -22,13 +22,6 @@ import sys
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  import os
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- #=======================================================
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- # Checagem da estrutura dos arquivos POSCAR, com relação
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- # ao ângulo de rotação em relação ao eixo-z ============
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- #=======================================================
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- exec(open(dir_codes + '/rotation_axis_check.py').read())
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-
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-
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  #---------------------------------------------
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  crit_mod_vector = float(crit_mod_vector)
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  crit_distorc_lattice = float(crit_distorc_lattice)
{samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/samba_ilum/src/rotation_axis_check.py RENAMED
@@ -1,12 +1,12 @@
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  # SAMBA_ilum Copyright (C) 2024 - Closed source
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+ files0 = [name for name in os.listdir(temp_dir) if os.path.isfile(os.path.join(temp_dir, name))] # Listando os arquivos dentro do diretório "dir_poscar"
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  #------------
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  stop_code = 0
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  #------------
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- for k in range(n_Lattice):
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- name = vLattice[k]
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- Lattice = dir_files + '/' + vLattice[k]
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+ for name in files0:
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+ Lattice = dir_files + '/' + dir_poscar + '/' + name
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  try:
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  estrutura = Structure.from_file(Lattice)
@@ -93,7 +93,7 @@ for k in range(n_Lattice):
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  name_base, extensao = os.path.splitext(name)
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  if not extensao: extensao = '.vasp'
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  new_name_file = f"{name_base}_fixed{extensao}"
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- Lattice_new_file = os.path.join(dir_files, new_name_file)
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+ Lattice_new_file = os.path.join(dir_files + '/' + dir_poscar + '/' , new_name_file)
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  estrutura_corrigida.to(fmt="poscar", filename=Lattice_new_file)
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  print(f"Estrutura corrigida salva como '{new_name_file}' no diretório Structures")
{samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/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 = "1.0.0.476",
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+ version = "1.0.0.477",
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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-1.0.0.476 → samba_ilum-1.0.0.477}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.476 → samba_ilum-1.0.0.477}/setup.cfg RENAMED
File without changes