SAMBA-ilum 1.0.0.537__tar.gz → 1.0.0.538__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-1.0.0.537 → samba_ilum-1.0.0.538}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/HeteroStructure_Generator.py +10 -3
  5. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/cell_check.py +2 -2
  6. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/setup.py +1 -1
  7. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/README.md +0 -0
  9. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  17. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/potcar.py +0 -0
  59. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/vdW_DF.py +0 -0
  60. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/xy-scan.py +0 -0
  61. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/xy-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/xyz-scan.py +0 -0
  63. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/z-scan.py +0 -0
  65. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/z-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/setup.cfg +0 -0
{samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/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: 1.0.0.537
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+ Version: 1.0.0.538
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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-1.0.0.537 → samba_ilum-1.0.0.538}/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: 1.0.0.537
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+ Version: 1.0.0.538
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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-1.0.0.537 → samba_ilum-1.0.0.538}/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 = '1.0.0.537'
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+ version = '1.0.0.538'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -1962,10 +1962,10 @@ files = os.listdir(diret2)
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  #--------------------------
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  for i in range(len(files)):
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  #--------------------------------------------------------------------------------------------
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- # Creating a unique 16-digit ID that encodes the POSCAR file structure ----------------------
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+ # Creating a unique 8-digit ID that encodes the POSCAR file structure -----------------------
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  #--------------------------------------------------------------------------------------------
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  with open(diret2 + files[i], 'r') as f: lines = [line.strip() for line in f.readlines() if line.strip()]
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- #-----------------------
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+ #----------------------
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  tag_1 = float(lines[1])
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  #---------
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  tag_2 = []
@@ -1994,7 +1994,14 @@ for i in range(len(files)):
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  #------------------------------------
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  poscar = open(diret2 + files[i], "r")
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  #------------------------------------
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- VTemp = poscar.readline()
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+ VTemp = poscar.readline().split()
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+ if (n_Lattice == 2):
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+ var_area = str(VTemp[11])
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+ rotation_angle = str(VTemp[27])
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+ if (n_Lattice == 3):
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+ var_area = str(VTemp[12])
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+ rotation_angle = str(VTemp[28])
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+ #---------------------------------
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  VTemp = poscar.readline()
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  param = float(VTemp)
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  #----------------------------
{samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/samba_ilum/src/cell_check.py RENAMED
@@ -286,7 +286,7 @@ for i in range(len(files0)):
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  # Creating a unique 16-digit ID that encodes the POSCAR file structure ----------------------
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  #--------------------------------------------------------------------------------------------
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  with open(Lattice0 + files0[i], 'r') as f: lines = [line.strip() for line in f.readlines() if line.strip()]
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- #-----------------------
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+ #----------------------
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  tag_1 = float(lines[1])
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  #---------
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  tag_2 = []
@@ -309,7 +309,7 @@ for i in range(len(files0)):
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  data_hash = [tag_1, tag_2, tag_3, tag_4, tag_5, tag_6]
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  canonical_string = json.dumps(data_hash, separators=(',', ':'))
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  unique_id = hashlib.sha256(canonical_string.encode('utf-8')).hexdigest()[:16]
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- #-------------------------------------------------------------------------
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+ #----------------------------------------------------------------------------
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  for j in range(len(VTemp3)):
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  id_material += str(VTemp3[j])
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  if (str(VTemp4[j]) != '1'): id_material += str(VTemp4[j])
{samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/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 = "1.0.0.537",
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+ version = "1.0.0.538",
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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-1.0.0.537 → samba_ilum-1.0.0.538}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.537 → samba_ilum-1.0.0.538}/setup.cfg RENAMED
File without changes