SAMBA-ilum 1.0.0.389__tar.gz → 1.0.0.390__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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/bader_poscar.py +2 -1
  5. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/bader_update.py +2 -1
  6. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/make_files.py +4 -4
  7. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/setup.py +1 -1
  8. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/LICENSE.txt +0 -0
  9. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/README.md +0 -0
  10. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  11. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  12. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  13. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/requires.txt +0 -0
  14. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  15. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/__init__.py +0 -0
  16. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/OLD/a-scan.py +0 -0
  41. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  42. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/OLD/job.py +0 -0
  43. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/OLD/z-scan.py +0 -0
  44. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  45. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/_info_pseudo.py +0 -0
  46. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/a-scan.py +0 -0
  47. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/a-scan_analysis.py +0 -0
  48. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/bader +0 -0
  49. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/charge_transfer.py +0 -0
  50. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/chgsum.pl +0 -0
  51. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/contcar_update.py +0 -0
  52. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/data-base_json.py +0 -0
  53. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/data-base_union.py +0 -0
  54. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/energy_scan.py +0 -0
  55. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/job.py +0 -0
  56. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/kpoints.py +0 -0
  57. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/lattice_plot3d.py +0 -0
  58. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/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: 1.0.0.389
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+ Version: 1.0.0.390
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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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/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: 1.0.0.389
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+ Version: 1.0.0.390
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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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/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 = '1.0.0.389'
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+ version = '1.0.0.390'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/bader_poscar.py RENAMED
@@ -73,7 +73,8 @@ 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'Cartesian \n')
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+ if (VTemp[0] == 'c' or VTemp[0] == 'C'): poscar_new.write(f'Cartesian \n')
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+ if (VTemp[0] == 'd' or VTemp[0] == 'D'): poscar_new.write(f'Direct \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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/bader_update.py RENAMED
@@ -54,7 +54,8 @@ 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'Cartesian \n')
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+ if (VTemp[0] == 'c' or VTemp[0] == 'C' or): poscar_new.write(f'Cartesian \n')
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+ if (VTemp[0] == 'd' or VTemp[0] == 'D' or): poscar_new.write(f'Direct \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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/samba_ilum/src/make_files.py RENAMED
@@ -608,9 +608,9 @@ for i in range(len(files)):
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  content = content.replace('# KSPACING', 'KSPACING = ' + str(k_dens))
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  content = content.replace('# KGAMMA', 'KGAMMA = ' + 'True')
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  with open(dir_output, "w") as file: file.write(content)
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- #--------------------------------------------------------------
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- os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/POSCAR')
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- #--------------------------------------------------------------
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+ #----------------------------------------------------------------
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+ # os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/POSCAR')
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+ #----------------------------------------------------------------
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  #---------------------------------------------------------------------------------
@@ -618,7 +618,7 @@ for i in range(len(files)):
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  #---------------------------------------------------------------------------------
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  for i in range(len(files)):
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  #------------------------------------------------------------------------
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- poscar = open(dir_out + '/' + files[i] + '/' + task[0] + '/CONTCAR', "r")
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+ poscar = open(dir_out + '/' + files[i] + '/' + task[0] + '/POSCAR', "r")
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  VTemp = poscar.readline().split()
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  if (VTemp[0] == 'SAMBA'): n_materials = len(VTemp[1].replace('+', ' ').split())
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  if (VTemp[0] != 'SAMBA'): n_materials = 1
{SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/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 = "1.0.0.389",
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+ version = "1.0.0.390",
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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-1.0.0.389 → SAMBA_ilum-1.0.0.390}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.389 → SAMBA_ilum-1.0.0.390}/setup.cfg RENAMED
File without changes