SAMBA-ilum 1.0.0.380__tar.gz → 1.0.0.382__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-1.0.0.380 → SAMBA_ilum-1.0.0.382}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/bader_poscar.py +1 -1
  5. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/data-base_json.py +5 -3
  6. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/z-scan.py +3 -3
  7. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/setup.py +1 -1
  8. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/LICENSE.txt +0 -0
  9. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/README.md +0 -0
  10. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  11. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  12. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  13. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/requires.txt +0 -0
  14. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  15. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/__init__.py +0 -0
  16. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/OLD/a-scan.py +0 -0
  41. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  42. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/OLD/job.py +0 -0
  43. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/OLD/z-scan.py +0 -0
  44. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  45. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/_info_pseudo.py +0 -0
  46. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/a-scan.py +0 -0
  47. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/a-scan_analysis.py +0 -0
  48. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/bader +0 -0
  49. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/bader_update.py +0 -0
  50. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/charge_transfer.py +0 -0
  51. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/chgsum.pl +0 -0
  52. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/contcar_update.py +0 -0
  53. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/data-base_union.py +0 -0
  54. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/energy_scan.py +0 -0
  55. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/job.py +0 -0
  56. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/kpoints.py +0 -0
  57. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/lattice_plot3d.py +0 -0
  58. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/make_files.py +0 -0
  59. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/output.py +0 -0
  60. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/potcar.py +0 -0
  61. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/vdW_DF.py +0 -0
  62. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/xy-scan.py +0 -0
  63. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/xy-scan_analysis.py +0 -0
  64. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/xyz-scan.py +0 -0
  65. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  66. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/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: 1.0.0.380
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+ Version: 1.0.0.382
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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-1.0.0.380 → SAMBA_ilum-1.0.0.382}/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: 1.0.0.380
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+ Version: 1.0.0.382
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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-1.0.0.380 → SAMBA_ilum-1.0.0.382}/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 = '1.0.0.380'
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+ version = '1.0.0.382'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/bader_poscar.py RENAMED
@@ -73,7 +73,7 @@ for m in range(n_Lattice):
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  poscar_new.write(f'{ntype_ions[m]} \n')
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  #--------------------------------------
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  VTemp = poscar.readline()
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- poscar_new.write(f'direct \n')
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+ poscar_new.write(f'Cartesian \n')
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  #---------------------------------------
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  range_ion = range_ion_Lattice[m].split()
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  ion_i = int(range_ion[0]); ion_f = int(range_ion[1])
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/data-base_json.py RENAMED
@@ -238,7 +238,9 @@ for i in range(nion):
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  temp_z.append(float(VTemp[2]))
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  total_thickness = (max(temp_z) -min(temp_z))*param
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  poscar.close()
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- #--------------------
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+ #---------------------------------------------------------
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+ if (n_materials == 1): thickness.append( total_thickness )
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+ #---------------------------------------------------------
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  if (n_materials > 1):
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  poscar = open('output/POSCAR.info', "r")
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  for i in range(8): VTemp = poscar.readline()
@@ -707,8 +709,8 @@ for n in range(2):
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  "non_collinear": non_collinear,
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  "spin_orbit": spin_orbit,
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  "z_separation": z_separation if n_materials > 1 else None,
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- "thickness": thickness if total_thickness > 0.0 else None,
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- "total_thickness": total_thickness if total_thickness > 0.0 else None,
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+ "thickness": thickness
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+ "total_thickness": total_thickness
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  # "param_a": param,
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  "a1": a1,
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  "a2": a2,
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/samba_ilum/src/z-scan.py RENAMED
@@ -39,9 +39,9 @@ passo = 1.0/(2**(step-1))
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  if (step == 1):
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- #------------------------------------------------------------
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- z_scan = [1.0, 2.0, 3.0, 4.0, 5.0, 7.0, 9.0, 11.0, 13.0 15.0]
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- #------------------------------------------------------------
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+ #-------------------------------------------------------------
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+ z_scan = [1.0, 2.0, 3.0, 4.0, 5.0, 7.0, 9.0, 11.0, 13.0, 15.0]
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+ #-------------------------------------------------------------
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  folders = list_folders(dir)
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  for i in range(len(folders)): shutil.rmtree('folders[i]')
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  if os.path.isfile('energy_scan.txt'): os.remove('energy_scan.txt')
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/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 = "1.0.0.380",
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+ version = "1.0.0.382",
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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-1.0.0.380 → SAMBA_ilum-1.0.0.382}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.380 → SAMBA_ilum-1.0.0.382}/setup.cfg RENAMED
File without changes