SAMBA-ilum 1.0.0.432__tar.gz → 1.0.0.433__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-1.0.0.432 → samba_ilum-1.0.0.433}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/HeteroStructure_Generator.py +11 -9
  5. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/setup.py +1 -1
  6. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/README.md +0 -0
  8. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/HeteroStructure_Generator_backup.py +0 -0
  16. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/job.py +0 -0
  52. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/setup.cfg +0 -0
{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.432
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+ Version: 1.0.0.433
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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-1.0.0.432 → samba_ilum-1.0.0.433}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.432
3
+ Version: 1.0.0.433
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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-1.0.0.432 → samba_ilum-1.0.0.433}/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 = '1.0.0.432'
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+ version = '1.0.0.433'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -795,9 +795,9 @@ for s in range(len(files)):
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  Structures.write(f'0.0 0.0 0.0 0.0 \n')
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  #======================================
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  if (n_Lattice == 3):
798
- #====================================================================================
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- Structures.write(f'{A1x[i]} {A1y[i]} {dA1[i]} {B1x[i]} {B1y[i]} {dB1[i]} {ang1[i]} ')
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- Structures.write(f'{A2x[j]} {A2y[j]} {dA2[j]} {B2x[j]} {B2y[j]} {dB2[j]} {ang2[j]} ')
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+ #====================================================================================================================
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+ Structures.write(f'{A1x[i]:>14,.9f} {A1y[i]:>14,.9f} {dA1[i]} {B1x[i]:>14,.9f} {B1y[i]:>14,.9f} {dB1[i]} {ang1[i]} ')
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+ Structures.write(f'{A2x[j]:>14,.9f} {A2y[j]:>14,.9f} {dA2[j]} {B2x[j]:>14,.9f} {B2y[j]:>14,.9f} {dB2[j]} {ang2[j]} ')
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  Structures.write(f'{MT1_00[i]} {MT1_01[i]} {MT1_10[i]} {MT1_11[i]} ')
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  Structures.write(f'{MT2_00[j]} {MT2_01[j]} {MT2_10[j]} {MT2_11[j]} \n')
803
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  #======================================================================
@@ -825,11 +825,11 @@ if (n_Lattice == 3):
825
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  files = os.listdir(diret + 'Matching_Lattices')
826
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  for s in range(len(files)):
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  cont = 0
828
- #----------------------------------------------------------------------------------------------
829
- file_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
830
- #----------------------------------------------------------------------------------------------
828
+ #-----------------------------------------------------------------------------------------------
829
+ files_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
830
+ #-----------------------------------------------------------------------------------------------
831
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  if os.path.isfile(diret + 'Matching_Lattices' + '/' + files[s]):
832
- if os.path.isfile(diret + 'cells_Lattice3' + '/' + file_lattice3):
832
+ if os.path.isfile(diret + 'cells_Lattice3' + '/' + files_lattice3):
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  cont = 1
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  #-------
835
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@@ -842,7 +842,7 @@ if (n_Lattice == 3):
842
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  area_min = temp_area[2]; area_max = temp_area[3]
843
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  #------------------------------------------------------------------------------------
844
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  SLattice1 = np.loadtxt(diret + 'Matching_Lattices' + '/' + files[s]); SLattice1.shape
845
- SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + file_lattice3); SLattice3.shape
845
+ SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + files_lattice3); SLattice3.shape
846
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  #---------------------------------------------------------------------------------------------------------------
847
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  Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '.dat', "w")
848
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  #---------------------------------------------------------------------------------------------------------------
@@ -898,7 +898,9 @@ if (n_Lattice == 3):
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  #======================================================================
899
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  #-----------------
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  Structures.close()
901
- #-----------------
901
+ #------------------------------------------------------
902
+ os.remove(diret + 'Matching_Lattices' + '/' + files[s])
903
+ #------------------------------------------------------
902
904
 
903
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904
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  #==============================================
{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
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  setup(
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  name = "SAMBA_ilum",
9
- version = "1.0.0.432",
9
+ version = "1.0.0.433",
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
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  description = "...",
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  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.432 → samba_ilum-1.0.0.433}/setup.cfg RENAMED
File without changes