SAMBA-ilum 1.0.0.501__tar.gz → 1.0.0.503__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-1.0.0.501 → samba_ilum-1.0.0.503}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/HeteroStructure_Generator.py +7 -4
  5. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +1 -1
  6. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/setup.py +1 -1
  7. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/README.md +0 -0
  9. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/_info_pseudo.py +0 -0
  39. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/a-scan.py +0 -0
  40. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/a-scan_analysis.py +0 -0
  41. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/bader +0 -0
  42. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/bader_poscar.py +0 -0
  43. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/bader_update.py +0 -0
  44. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/cell_check.py +0 -0
  45. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/job.py +0 -0
  53. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/kpoints.py +0 -0
  54. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/lattice_plot3d.py +0 -0
  55. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/make_files.py +0 -0
  56. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/output.py +0 -0
  57. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/potcar.py +0 -0
  58. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/vdW_DF.py +0 -0
  59. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/xy-scan.py +0 -0
  60. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/xy-scan_analysis.py +0 -0
  61. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/xyz-scan.py +0 -0
  62. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/z-scan.py +0 -0
  64. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/z-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/setup.cfg +0 -0
{samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/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: 1.0.0.501
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+ Version: 1.0.0.503
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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-1.0.0.501 → samba_ilum-1.0.0.503}/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: 1.0.0.501
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+ Version: 1.0.0.503
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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-1.0.0.501 → samba_ilum-1.0.0.503}/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 = '1.0.0.501'
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+ version = '1.0.0.503'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -42,7 +42,8 @@ alphabet = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M',
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  for k in range(40):
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  for i in range(len(letters)):
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  alphabet.append(letters[i] + str(k+1))
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- #-------------------------------------------------------
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+ #--------------------------------------------------------------------------------------------------------------------
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+ vLattice = [dir_poscar + '/' + Lattice1, dir_poscar + '/' + Lattice2, dir_poscar + '/' + Lattice3]; n = n_Lattice -2
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  label_htstructure = ''; label_material = ['']*n_Lattice
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  dZ = [0]*3; dens_ions = [0]*3; n = 0
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  #--------------------------------------------------------------------------------
@@ -342,7 +343,6 @@ for k in range(n_Lattice):
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  poscar.close()
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  poscar_new.close()
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  #=================================================
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-
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  os.remove(diret + 'temp0_' + label + '.vasp')
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  os.remove(diret + 'temp1_' + label + '.vasp')
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@@ -350,10 +350,13 @@ for k in range(n_Lattice):
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  #==========================================================================
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  # Criando a Supercélula das redes (em coordenadas diretas) ================
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  #==========================================================================
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- structure = Poscar.from_file(diret + 'POSCAR_' + label + '.vasp').structure
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+ fator_A1 = cell_fator[0] + (cell_fator[0] % 2)
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+ fator_A2 = cell_fator[1] + (cell_fator[1] % 2)
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+ #------------------------------------------------------
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  # Cria uma supercélula multiplicando os vetores da rede
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+ structure = Poscar.from_file(diret + 'POSCAR_' + label + '.vasp').structure
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  supercell = structure.copy()
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- supercell.make_supercell(cell_fator)
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+ supercell.make_supercell([fator_A1, fator_A2, 1])
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  Poscar(supercell).write_file(diret + 'POSCAR_Supercell_' + label + '_direct.vasp')
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  #===========================================================================================================
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  # Evitando erro na escrita do rotulo das subredes (bug no pymatgen) ========================================
{samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input RENAMED
@@ -37,7 +37,7 @@ separacao1 = 3.00 # Distância de separação (em Angs.) en
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  separacao2 = 3.00 # Distância de separação (em Angs.) entre o 2º e 3º material.
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  vacuum = 15.0 # Vacuo (em Angs.) a ser introduzido na célula da Heteroestrutura.
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  #----------------------------------
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- cell_fator = [10, 10, 1] # Fator de multiplicação da célula unitária em função dos vetores A1, A2 e A3.
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+ cell_fator = [10, 10] # Fator de multiplicação da célula unitária em função dos vetores A1, A2.
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  # Observação: Valores muito elevados pode levar a lentidão excessiva do código.
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  #----------------------------------
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  crit_mod_vector = 3 # Variação perc. % do módulo entre os vetores (A e B) das redes: A1_com_A2 e B1_com_B2
{samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/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 = "1.0.0.501",
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+ version = "1.0.0.503",
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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-1.0.0.501 → samba_ilum-1.0.0.503}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.501 → samba_ilum-1.0.0.503}/setup.cfg RENAMED
File without changes