SAMBA-ilum 1.0.0.516__tar.gz → 1.0.0.518__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-1.0.0.516 → samba_ilum-1.0.0.518}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/cell_check.py +4 -4
  5. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/setup.py +1 -1
  6. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/README.md +0 -0
  8. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/job.py +0 -0
  53. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/kpoints.py +0 -0
  54. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/lattice_plot3d.py +0 -0
  55. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/make_files.py +0 -0
  56. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/output.py +0 -0
  57. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/potcar.py +0 -0
  58. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/vdW_DF.py +0 -0
  59. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/xy-scan.py +0 -0
  60. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/xy-scan_analysis.py +0 -0
  61. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/xyz-scan.py +0 -0
  62. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  63. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/z-scan.py +0 -0
  64. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/z-scan_analysis.py +0 -0
  65. {samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/setup.cfg +0 -0
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.516
3
+ Version: 1.0.0.518
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.516
3
+ Version: 1.0.0.518
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
16
16
  print(f'{dir_samba}')
17
17
  #--------------------
18
18
 
19
- version = '1.0.0.516'
19
+ version = '1.0.0.518'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/samba_ilum/src/cell_check.py RENAMED
@@ -76,8 +76,8 @@ for filename in files0:
76
76
  primitive_structure = original_structure.get_primitive_structure()
77
77
  if (len(original_structure) > len(primitive_structure)): supercell_files.append(filename)
78
78
  except Exception as e: print(f"Warning: Unable to parse file '{filename}'.")
79
- #-----------------------------------------------------
80
- if (len(supercell_files) > 0 and (run_input = 'not')):
79
+ #----------------------------------------------------------
80
+ if ( (len(supercell_files) > 0) and (run_input == 'not') ):
81
81
  print(f'========================================')
82
82
  print(f'Check the POSCAR files used ! ----------')
83
83
  print(f'The following non-unit cells were identified: {supercell_files}')
@@ -88,8 +88,8 @@ if (len(supercell_files) > 0 and (run_input = 'not')):
88
88
  print(f' ')
89
89
  selected_option = input(" "); selected_option = int(selected_option)
90
90
  if (selected_option != 1): sys.exit()
91
- #----------------------------------------------------
92
- if (len(supercell_files) > 0 if (run_input = 'yes')):
91
+ #----------------------------------------------------------
92
+ if ( (len(supercell_files) > 0) and (run_input == 'yes') ):
93
93
  print(f'========================================')
94
94
  print(f'Check the POSCAR files used ! ----------')
95
95
  print(f'The following non-unit cells were identified: {supercell_files}')
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.516",
9
+ version = "1.0.0.518",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.516 → samba_ilum-1.0.0.518}/setup.cfg RENAMED
File without changes