SAMBA-ilum 1.0.0.480__tar.gz → 1.0.0.481__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 (66) hide show
  1. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/HeteroStructure_Generator.py +7 -7
  5. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/rotation_axis_check.py +10 -0
  6. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/setup.py +1 -1
  7. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/README.md +0 -0
  9. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/HeteroStructure_Generator_OLD.py +0 -0
  17. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/potcar.py +0 -0
  59. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/vdW_DF.py +0 -0
  60. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/xy-scan.py +0 -0
  61. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/xy-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/xyz-scan.py +0 -0
  63. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/z-scan.py +0 -0
  65. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/z-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/setup.cfg +0 -0
{samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/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: 1.0.0.480
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+ Version: 1.0.0.481
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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-1.0.0.480 → samba_ilum-1.0.0.481}/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: 1.0.0.480
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+ Version: 1.0.0.481
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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-1.0.0.480 → samba_ilum-1.0.0.481}/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 = '1.0.0.480'
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+ version = '1.0.0.481'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -7,19 +7,19 @@ print("==================================")
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  print("")
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- from pymatgen.io.vasp import Poscar
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- from pymatgen.core import Structure
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- from pymatgen.analysis.structure_matcher import StructureMatcher
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- from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
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+ # from pymatgen.io.vasp import Poscar
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+ # from pymatgen.core import Structure
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+ # from pymatgen.analysis.structure_matcher import StructureMatcher
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+ # from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
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  #---------------------------------------------------------------
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- import numpy as np
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+ # import numpy as np
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  import filecmp
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  import hashlib
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  import shutil
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  import math
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  import uuid
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- import sys
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- import os
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+ # import sys
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+ # import os
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  #---------------------------------------------
{samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/samba_ilum/src/rotation_axis_check.py RENAMED
@@ -1,6 +1,16 @@
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  # SAMBA_ilum Copyright (C) 2024 - Closed source
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+
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+ from pymatgen.io.vasp import Poscar
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+ from pymatgen.core import Structure
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+ from pymatgen.analysis.structure_matcher import StructureMatcher
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+ from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
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+ #--------------------------------------------------------
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+ import numpy as np
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+ import sys
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+ import os
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+
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  # Listando os arquivos dentro do diretório "dir_poscar"
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  files0 = [name for name in os.listdir(dir_files + '/' + dir_poscar + '/') if os.path.isfile(os.path.join(dir_files + '/' + dir_poscar + '/', name))]
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{samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/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 = "1.0.0.480",
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+ version = "1.0.0.481",
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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-1.0.0.480 → samba_ilum-1.0.0.481}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.480 → samba_ilum-1.0.0.481}/setup.cfg RENAMED
File without changes