SAMBA-ilum 1.0.0.421__tar.gz → 1.0.0.422__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-1.0.0.421 → samba_ilum-1.0.0.422}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/SOURCES.txt +1 -0
  4. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/__main__.py +5 -2
  5. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/HeteroStructure_Generator.py +3 -3
  6. samba_ilum-1.0.0.422/samba_ilum/src/HeteroStructure_Generator_old.py +1730 -0
  7. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/setup.py +1 -1
  8. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/LICENSE.txt +0 -0
  9. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/README.md +0 -0
  10. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/job.py +0 -0
  52. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/setup.cfg +0 -0
{samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/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: 1.0.0.421
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+ Version: 1.0.0.422
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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-1.0.0.421 → samba_ilum-1.0.0.422}/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: 1.0.0.421
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+ Version: 1.0.0.422
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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-1.0.0.421 → samba_ilum-1.0.0.422}/SAMBA_ilum.egg-info/SOURCES.txt RENAMED
@@ -12,6 +12,7 @@ samba_ilum/__init__.py
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  samba_ilum/__main__.py
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  samba_ilum/src/BZ_2D.py
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  samba_ilum/src/HeteroStructure_Generator.py
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+ samba_ilum/src/HeteroStructure_Generator_old.py
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  samba_ilum/src/_info_pseudo.py
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  samba_ilum/src/a-scan.py
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  samba_ilum/src/a-scan_analysis.py
{samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/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 = '1.0.0.421'
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+ version = '1.0.0.422'
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  print(" ")
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  print("=============================================================")
@@ -97,7 +97,10 @@ if (tarefa == 1):
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  #--------------------------------------------------------------------------------------------------
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  # Checking if the "SAMBA_HeteroStructure.input" file exists, if it does not exist it is created ---
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  #--------------------------------------------------------------------------------------------------
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- if os.path.isfile(dir_files + '/SAMBA_HeteroStructure.input'):
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+ if (n_Lattice == 2): code_HeteroStructure = '/SAMBA_HeteroStructure.input'
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+ if (n_Lattice == 3): code_HeteroStructure = '/SAMBA_HeteroStructure_old.input'
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+ #----------------------------------------------------
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+ if os.path.isfile(dir_files + code_HeteroStructure ):
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  0 == 0
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  else:
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  shutil.copyfile(dir_codes + '/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
{samba_ilum-1.0.0.421 → samba_ilum-1.0.0.422}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -744,9 +744,9 @@ for s in range(len(files)):
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  temp_area = files[s].replace('.dat', '').replace('_', ' ').split()
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  area_min = temp_area[2]; area_max = temp_area[3]
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- #-------------------------------------------------------------------------------------------------------------------------------------
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- if (n_Lattice == 2): Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '.dat', "w")
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- if (n_Lattice == 3): Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '_12.dat', "w")
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+ #-----------------------------------------------------------------------------------------------------------------------------------------------
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+ if (n_Lattice == 2): Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + str(area_min) + '_' + str(area_max) + '.dat', "w")
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+ if (n_Lattice == 3): Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + str(area_min) + '_' + str(area_max) + '_12.dat', "w")
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  #--------------------------------------------------------------------------------------------------------------------------------------------------------
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  A1x = SLattice1[:,0]; A1y = SLattice1[:,1]; dA1 = SLattice1[:,2]; B1x = SLattice1[:,3]; B1y = SLattice1[:,4]; dB1 = SLattice1[:,5]; ang1 = SLattice1[:,6]
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  A2x = SLattice2[:,0]; A2y = SLattice2[:,1]; dA2 = SLattice2[:,2]; B2x = SLattice2[:,3]; B2y = SLattice2[:,4]; dB2 = SLattice2[:,5]; ang2 = SLattice2[:,6]