SAMBA-ilum 1.1.0.109__tar.gz → 1.1.0.110__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 (70) hide show
  1. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/PKG-INFO +1 -1
  2. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/__main__.py +6 -2
  4. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/cell_check.py +0 -1
  5. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/poscar_fix_direct_coord.py +8 -4
  6. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/setup.py +1 -1
  7. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/LICENSE.txt +0 -0
  8. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/README.md +0 -0
  9. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/HeteroStructure_Generator_Backup_001.py +0 -0
  18. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/HeteroStructure_Generator_Backup_002.py +0 -0
  19. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/HeteroStructure_Generator_OLD.py +0 -0
  20. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  21. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  22. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  23. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  24. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  25. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  26. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  27. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  28. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  29. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  30. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  31. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  32. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  33. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  34. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  35. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  36. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  37. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  38. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  39. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  40. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  41. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  42. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  43. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  44. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/_info_pseudo.py +0 -0
  45. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/a-scan.py +0 -0
  46. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/a-scan_analysis.py +0 -0
  47. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/bader +0 -0
  48. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/bader_poscar.py +0 -0
  49. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/bader_update.py +0 -0
  50. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/charge_transfer.py +0 -0
  51. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/chgsum.pl +0 -0
  52. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/contcar_update.py +0 -0
  53. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/data-base_json.py +0 -0
  54. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/data-base_union.py +0 -0
  55. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/energy_scan.py +0 -0
  56. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/hubbard_correction.py +0 -0
  57. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/job.py +0 -0
  58. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/kpoints.py +0 -0
  59. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/lattice_plot3d.py +0 -0
  60. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/make_files.py +0 -0
  61. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/output.py +0 -0
  62. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/potcar.py +0 -0
  63. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/vdW_DF.py +0 -0
  64. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/xy-scan.py +0 -0
  65. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/xy-scan_analysis.py +0 -0
  66. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/xyz-scan.py +0 -0
  67. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  68. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/z-scan.py +0 -0
  69. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/z-scan_analysis.py +0 -0
  70. {samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/setup.cfg +0 -0
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/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: 1.1.0.109
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+ Version: 1.1.0.110
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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-1.1.0.109 → samba_ilum-1.1.0.110}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.109
3
+ Version: 1.1.0.110
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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-1.1.0.109 → samba_ilum-1.1.0.110}/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 = '1.1.0.109'
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+ version = '1.1.0.110'
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  print(" ")
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  print("=============================================================")
@@ -123,7 +123,11 @@ if (tarefa == 1):
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  #------------------------------------------------------------
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  separacao1 = separation_1
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  separacao2 = separation_2
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-
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+ #------------------------------------------------
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+ Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
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+ Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
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+ Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
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+ #------------------------------------------------
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  #=============================================================
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  # Fixing the coordinates of POSCAR files in direct form ======
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/cell_check.py RENAMED
@@ -42,7 +42,6 @@ delete_hidden_files(poscar_dir_path)
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  files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
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-
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  #============================================
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  # Testing POSCAR file compatibility =========
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  #============================================
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/samba_ilum/src/poscar_fix_direct_coord.py RENAMED
@@ -40,7 +40,9 @@ os.makedirs(poscar_dir_path, exist_ok=True)
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  #------------------------------------------
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  files1 = [name for name in os.listdir(poscar_backup_dir_path) if os.path.isfile(os.path.join(poscar_backup_dir_path, name))]
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  for file_in in files1:
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- #-------------------
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+ #-----------------------------------------------
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+ file_out = file_in.replace(".vasp","") + '.vasp'
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+ #-----------------------------------------------
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  type_poscar = 'none'
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  poscar_in = open(poscar_backup_dir_path + '/' + file_in, "r")
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  for i in range(8): VTemp = poscar_in.readline().split()
@@ -50,13 +52,13 @@ for file_in in files1:
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  poscar_in.close()
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  #----------------
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- if (type_poscar != 'cartesian'): shutil.copy2(poscar_backup_dir_path + '/' + file_in, poscar_dir_path + '/' + file_in)
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+ if (type_poscar != 'cartesian'): shutil.copy2(poscar_backup_dir_path + '/' + file_in, poscar_dir_path + '/' + file_out)
54
56
 
55
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  if (type_poscar == 'cartesian'):
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  #-------------------------------------------------------------
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  poscar_in = open(poscar_backup_dir_path + '/' + file_in, "r")
58
- poscar_out = open(poscar_dir_path + '/' + file_in, "w")
59
- #------------------------------------------------------
60
+ poscar_out = open(poscar_dir_path + '/' + file_out, "w")
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+ #-------------------------------------------------------
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  VTemp = poscar_in.readline()
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  poscar_out.write(f'{VTemp}')
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  #------------------------------------------------------------
@@ -123,6 +125,8 @@ delete_hidden_files(poscar_dir_path)
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  # creating IDs for POSCAR files =============
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  #============================================
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  id_poscar_files = open(dir_files + '/ID_POSCAR_Files.txt', 'w')
128
+ files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]
129
+ #---------------------------
126
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  for i in range(len(files0)):
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  #--------------------------------------------
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  Lattice0 = dir_files + '/' + dir_files_in + '/'
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
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  setup(
8
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  name = "SAMBA_ilum",
9
- version = "1.1.0.109",
9
+ version = "1.1.0.110",
10
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
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  author = "Augusto de Lelis Araujo",
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/README.md RENAMED
File without changes
{samba_ilum-1.1.0.109 → samba_ilum-1.1.0.110}/setup.cfg RENAMED
File without changes