SAMBA-ilum 1.0.0.431__tar.gz → 1.0.0.432__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-1.0.0.431 → samba_ilum-1.0.0.432}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/HeteroStructure_Generator.py +16 -13
  5. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/setup.py +1 -1
  6. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/README.md +0 -0
  8. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/HeteroStructure_Generator_backup.py +0 -0
  16. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/job.py +0 -0
  52. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/setup.cfg +0 -0
{samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/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: 1.0.0.431
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+ Version: 1.0.0.432
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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-1.0.0.431 → samba_ilum-1.0.0.432}/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: 1.0.0.431
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+ Version: 1.0.0.432
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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-1.0.0.431 → samba_ilum-1.0.0.432}/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 = '1.0.0.431'
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+ version = '1.0.0.432'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -821,29 +821,32 @@ if (n_Lattice == 3):
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  if ( os.path.getsize(diret + 'Matching_Lattices' + '/' + files[s]) == 0 ):
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  os.remove(diret + 'Matching_Lattices' + '/' + files[s])
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824
- #===========================================
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- files = os.listdir(diret + 'cells_Lattice1')
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+ #==============================================
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+ files = os.listdir(diret + 'Matching_Lattices')
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  for s in range(len(files)):
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  cont = 0
828
- #-------
829
- if os.path.isfile(diret + 'cells_Lattice1' + '/' + files[s]):
830
- if os.path.isfile(diret + 'cells_Lattice2' + '/' + files[s]):
831
- if os.path.isfile(diret + 'cells_Lattice3' + '/' + files[s]):
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- cont = 1
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- #-------
828
+ #----------------------------------------------------------------------------------------------
829
+ file_lattice3 = files[s].replace("Matching_Lattices","Cells_Lattice").replace("_12.dat",".dat")
830
+ #----------------------------------------------------------------------------------------------
831
+ if os.path.isfile(diret + 'Matching_Lattices' + '/' + files[s]):
832
+ if os.path.isfile(diret + 'cells_Lattice3' + '/' + file_lattice3):
833
+ cont = 1
834
+ #-------
834
835
 
835
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  #---------------------------------
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  print(f'etapa {s+1}/{len(files)}')
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838
  #---------------------------------
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  if (cont == 1):
839
- #-----------------------------------------------------------------------------------------------------------------------------------
840
- SLattice1 = np.loadtxt(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '_12.dat'); SLattice1.shape
841
- SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + files[s]); SLattice3.shape
840
+ #-----------------------------------------------------------------
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+ temp_area = files[s].replace('.dat', '').replace('_', ' ').split()
842
+ area_min = temp_area[2]; area_max = temp_area[3]
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+ #------------------------------------------------------------------------------------
844
+ SLattice1 = np.loadtxt(diret + 'Matching_Lattices' + '/' + files[s]); SLattice1.shape
845
+ SLattice3 = np.loadtxt(diret + 'cells_Lattice3' + '/' + file_lattice3); SLattice3.shape
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  #---------------------------------------------------------------------------------------------------------------
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  Structures = open(diret + 'Matching_Lattices' + '/Matching_Lattices_' + area_min + '_' + area_max + '.dat', "w")
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  #---------------------------------------------------------------------------------------------------------------
845
- temp_area = files[s].replace('.dat', '').replace('_', ' ').split()
846
- area_min = temp_area[2]; area_max = temp_area[3]
849
+
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  #-----------------------------------------------------------------------------------------------------------------------------------------------------------
848
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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 = SLattice1[:,7]; A2y = SLattice1[:,8]; dA2 = SLattice1[:,9]; B2x = SLattice1[:,10]; B2y = SLattice1[:,11]; dB2 = SLattice1[:,12]; ang2 = SLattice1[:,13]
{samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/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 = "1.0.0.431",
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+ version = "1.0.0.432",
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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-1.0.0.431 → samba_ilum-1.0.0.432}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.431 → samba_ilum-1.0.0.432}/setup.cfg RENAMED
File without changes