SAMBA-ilum 1.0.0.385__tar.gz → 1.0.0.386__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-1.0.0.385 → SAMBA_ilum-1.0.0.386}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/HeteroStructure_Generator.py +15 -15
  5. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +1 -1
  6. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/setup.py +1 -1
  7. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/LICENSE.txt +0 -0
  8. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/README.md +0 -0
  9. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/__init__.py +0 -0
  15. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  16. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  17. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  18. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  29. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  30. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  31. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  32. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  33. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  34. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  35. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  36. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  37. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/OLD/a-scan.py +0 -0
  38. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  39. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/OLD/job.py +0 -0
  40. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/OLD/z-scan.py +0 -0
  41. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  42. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/_info_pseudo.py +0 -0
  43. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/a-scan.py +0 -0
  44. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/a-scan_analysis.py +0 -0
  45. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/bader +0 -0
  46. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/bader_poscar.py +0 -0
  47. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/bader_update.py +0 -0
  48. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/charge_transfer.py +0 -0
  49. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/chgsum.pl +0 -0
  50. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/contcar_update.py +0 -0
  51. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/data-base_json.py +0 -0
  52. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/data-base_union.py +0 -0
  53. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/energy_scan.py +0 -0
  54. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/job.py +0 -0
  55. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/kpoints.py +0 -0
  56. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/make_files.py +0 -0
  58. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/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: 1.0.0.385
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+ Version: 1.0.0.386
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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-1.0.0.385 → SAMBA_ilum-1.0.0.386}/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: 1.0.0.385
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+ Version: 1.0.0.386
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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-1.0.0.385 → SAMBA_ilum-1.0.0.386}/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 = '1.0.0.385'
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+ version = '1.0.0.386'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -23,19 +23,19 @@ import os
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  #----------------
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  mismatch_type = 0
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- #------------------------------------------
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- crit_mod_vector = float(crit_mod_vector)
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- crit_dist_lattice = float(crit_dist_lattice)
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- crit_angle_perc = float(crit_angle_perc)
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- crit_angle_diff = float(crit_angle_diff)
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- crit_area = float(crit_area)
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- #-----------------------------------------------------
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- if (crit_mod_vector <= 0.0): crit_mod_vector = 0.01
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- if (crit_dist_lattice <= 0.0): crit_dist_lattice = 0.01
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- if (crit_angle_perc <= 0.0): crit_angle_perc = 0.01
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- if (crit_angle_diff <= 0.0): crit_angle_diff = 0.01
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- if (crit_area <= 0.0): crit_area = 0.01
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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)
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+ crit_angle_perc = float(crit_angle_perc)
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+ crit_angle_diff = float(crit_angle_diff)
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+ crit_area = float(crit_area)
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+ #--------------------------------------------------------
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+ if (crit_mod_vector <= 0.0): crit_mod_vector = 0.01
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+ if (crit_distorc_lattice <= 0.0): crit_distorc_lattice = 0.01
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+ if (crit_angle_perc <= 0.0): crit_angle_perc = 0.01
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+ if (crit_angle_diff <= 0.0): crit_angle_diff = 0.01
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+ if (crit_area <= 0.0): crit_area = 0.01
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+ #--------------------------------------------------
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  #----------------------------------------------------------------------------------------------------------------------------------------------
@@ -1650,8 +1650,8 @@ if (n_test == 1):
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  dist_1 = abs(var_A1 -var_B1)
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  dist_2 = abs(var_A2 -var_B2)
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  if (n_Lattice == 3): dist_3 = abs(var_A3 -var_B3)
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- #-------------------------------------------------------------------------------------------
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- if (dist_1 > crit_dist_lattice or dist_2 > crit_dist_lattice or dist_3 > crit_dist_lattice):
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+ #----------------------------------------------------------------------------------------------------
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+ if (dist_1 > crit_distorc_lattice or dist_2 > crit_distorc_lattice or dist_3 > crit_distorc_lattice):
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  os.remove(diret2 + dir_temp_m + '/POSCAR_' + str(i+1) + '.vasp')
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{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input RENAMED
@@ -41,7 +41,7 @@ cell_fator = [10, 10, 1] # Fator de multiplicação da célula uni
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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
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- crit_dist_lattice = 3 # Variação perc. % do módulo entre os vetores (A e B) de uma mesma rede: A1_com_B1 e A2_com_B2
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+ crit_distorc_lattice = 3 # Variação perc. % do módulo entre os vetores (A e B) de uma mesma rede: A1_com_B1 e A2_com_B2
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  crit_angle_perc = 2 # Variação perc. % do ângulo formado entre o vetores (A e B) das redes: Theta1_com_Theta2
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  crit_angle_diff = 2 # Variação (em módulo) do ângulo em graus (º) formado entre o vetores (A e B) das redes: Theta1_com_Theta2
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  crit_area = 5 # Variação perc. % da área das redes que irão compor a Heteroestrutura: Area1_com_Area2
{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/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 = "1.0.0.385",
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+ version = "1.0.0.386",
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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-1.0.0.385 → SAMBA_ilum-1.0.0.386}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.385 → SAMBA_ilum-1.0.0.386}/setup.cfg RENAMED
File without changes