SAMBA-ilum 1.0.0.433__tar.gz → 1.0.0.434__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 (64) hide show
  1. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +2 -1
  5. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/data-base_json.py +1 -1
  6. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/setup.py +1 -1
  7. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/README.md +0 -0
  9. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/HeteroStructure_Generator_backup.py +0 -0
  18. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  19. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  20. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  21. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  22. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  23. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  24. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  25. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  26. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  27. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  28. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  29. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  30. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  31. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  32. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/job.py +0 -0
  52. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/setup.cfg +0 -0
{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/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: 1.0.0.433
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+ Version: 1.0.0.434
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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-1.0.0.433 → samba_ilum-1.0.0.434}/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: 1.0.0.433
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+ Version: 1.0.0.434
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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-1.0.0.433 → samba_ilum-1.0.0.434}/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 = '1.0.0.433'
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+ version = '1.0.0.434'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input RENAMED
@@ -13,6 +13,8 @@ replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
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  #=======================================================
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+ #=======================================================
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+ type_lattice = 2 # [1] Redes 1D (Periodico em X); [2] Redes 2D (Periodico em XY); [3] Redes 3D - Bulk
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  #=======================================================
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  tasks = ['relax', 'scf', 'bands', 'dos'] # tasks = ['z-scan', 'xy-scan', 'relax', 'scf', 'bands', 'dos', 'bader']
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  type = ['sem_SO','com_SO'] # type = ['sem_SO','com_SO']
@@ -36,7 +38,6 @@ ENCUT_min = 500 # Valor mínimo para a energia de corte em eV
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  # ENCUT refere-se ao maior valor de energia de corte presente no arquivo POTCAR
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  fator_encut = 1.3 # Fator de multiplicação para o critério da energia de corte utilizada
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  #=======================================================
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- type_lattice = 2 # [1] Redes 1D (Periodico em X); [2] Redes 2D (Periodico em XY); [3] Redes 3D - Bulk
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  type_k_dens = 1 # [1] KPOINTS (Monkhorst-Pack); [2] KPOINTS (Gamma); [3] INCAR (KSPACING Monkhorst-Pack); [4] INCAR (KSPACING Gamma)
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  k_dens_relax = 12 # Cálculo de relaxação: nº de pontos-k por Å^-1
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  k_dens_scf = 12 # Cálculo auto-consistente (scf): nº de pontos-k por Å^-1
{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/samba_ilum/src/data-base_json.py RENAMED
@@ -40,7 +40,7 @@ kpoints_file = []
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  kpath = []
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  #---------
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  if os.path.isdir('output/Bandas'): dir_kpath = 'bands'
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- if os.path.isdir('output/Bandas.SO'): dir_kpath = 'bands.SO'
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+ if os.path.isdir('output/Bandas_SO'): dir_kpath = 'bands.SO'
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  #-----------------------------------------------------------------------------
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  if os.path.isfile(dir_kpath + '/' + 'KPOINTS'): kpoints_file.append('KPOINTS')
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  #--------------------------------------------------------------------------------------
{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/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 = "1.0.0.433",
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+ version = "1.0.0.434",
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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-1.0.0.433 → samba_ilum-1.0.0.434}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.434}/setup.cfg RENAMED
File without changes