SAMBA-ilum 1.0.0.441__tar.gz → 1.0.0.443__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 (65) hide show
  1. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/__main__.py +2 -2
  4. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/hubbard_correction.py +1 -0
  5. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/make_files.py +3 -3
  6. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/setup.py +1 -1
  7. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/README.md +0 -0
  9. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/HeteroStructure_Generator_backup.py +0 -0
  18. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  19. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  20. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  21. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  22. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  23. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  24. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  25. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  26. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  27. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  28. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  29. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  30. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  31. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  32. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  33. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  34. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  35. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  36. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  37. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  38. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  39. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  40. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  41. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/_info_pseudo.py +0 -0
  42. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/a-scan.py +0 -0
  43. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/a-scan_analysis.py +0 -0
  44. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/bader +0 -0
  45. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/bader_poscar.py +0 -0
  46. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/bader_update.py +0 -0
  47. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/charge_transfer.py +0 -0
  48. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/chgsum.pl +0 -0
  49. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/contcar_update.py +0 -0
  50. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/data-base_json.py +0 -0
  51. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/data-base_union.py +0 -0
  52. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/energy_scan.py +0 -0
  53. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/output.py +0 -0
  57. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/potcar.py +0 -0
  58. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/vdW_DF.py +0 -0
  59. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/xy-scan.py +0 -0
  60. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/xy-scan_analysis.py +0 -0
  61. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/xyz-scan.py +0 -0
  62. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/z-scan.py +0 -0
  64. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/z-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/setup.cfg +0 -0
{samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/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: 1.0.0.441
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+ Version: 1.0.0.443
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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-1.0.0.441 → samba_ilum-1.0.0.443}/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: 1.0.0.441
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+ Version: 1.0.0.443
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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-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/__main__.py RENAMED
@@ -16,11 +16,11 @@ 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 = '1.0.0.441'
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+ version = '1.0.0.443'
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  print(" ")
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  print("=============================================================")
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- print(f'SAMBA_ilum v{version} Copyright (C) 2024 ---------------------')
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+ print(f'SAMBA_ilum v{version} Copyright (C) 2024 --------------------')
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  print("Closed source: Adalberto Fazzio's research group (Ilum|CNPEM)")
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  print("Author: Augusto de Lelis Araujo -----------------------------")
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  print("=============================================================")
{samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/hubbard_correction.py RENAMED
@@ -37,6 +37,7 @@ LDAUPRINT = "1"
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  # Updating INCAR file =======================
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  #============================================
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  with open(dir_poscar_file + '/INCAR', "a") as output_file:
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+ output_file.write(f" \n")
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  output_file.write(f"# GGA+U =================\n")
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  output_file.write(f"LDAU = {LDAU}\n")
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  output_file.write(f"LMAXMIX = {lmaxmix}\n")
{samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/samba_ilum/src/make_files.py RENAMED
@@ -552,8 +552,8 @@ for i in range(len(files)):
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  dir_poscar_file = dir_out + '/' + files[i] + '/' + task[j]
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  shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py')
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  exec(open(dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py').read())
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- shutil.rmtree(dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py')
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- #---------------------------------------------------------------------------------------
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+ os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py')
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+ #-----------------------------------------------------------------------------------
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  if (task[j][:5] == 'bader' and n_materials > 1):
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  #--------------------------------------------------------------
@@ -623,7 +623,7 @@ for i in range(len(files)):
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  dir_poscar_file = dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k]
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  shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
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  exec(open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py').read())
626
- shutil.rmtree(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
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+ os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
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  #----------------------------------------------------------------
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  # os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/POSCAR')
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  #----------------------------------------------------------------
{samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/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 = "1.0.0.441",
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+ version = "1.0.0.443",
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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-1.0.0.441 → samba_ilum-1.0.0.443}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.441 → samba_ilum-1.0.0.443}/setup.cfg RENAMED
File without changes