SAMBA-ilum 1.0.0.382__tar.gz → 1.0.0.384__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-1.0.0.382 → SAMBA_ilum-1.0.0.384}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bader +4 -4
  5. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bader.SO +4 -4
  6. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/data-base_json.py +2 -2
  7. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/setup.py +1 -1
  8. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/LICENSE.txt +0 -0
  9. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/README.md +0 -0
  10. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  11. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  12. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  13. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/requires.txt +0 -0
  14. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  15. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/__init__.py +0 -0
  16. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/OLD/job.py +0 -0
  41. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/a-scan.py +0 -0
  45. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/bader +0 -0
  47. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/bader_poscar.py +0 -0
  48. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/bader_update.py +0 -0
  49. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/charge_transfer.py +0 -0
  50. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/chgsum.pl +0 -0
  51. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/contcar_update.py +0 -0
  52. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/data-base_union.py +0 -0
  53. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/energy_scan.py +0 -0
  54. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/job.py +0 -0
  55. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/kpoints.py +0 -0
  56. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/make_files.py +0 -0
  58. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.382
3
+ Version: 1.0.0.384
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA-ilum
3
- Version: 1.0.0.382
3
+ Version: 1.0.0.384
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/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 = '1.0.0.382'
19
+ version = '1.0.0.384'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -1,6 +1,6 @@
1
1
  SYSTEM = "VASP"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 60
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
6
  ISMEAR = -1
@@ -14,9 +14,9 @@ ENCUT = replace_encut
14
14
  # AMIN = 0.01
15
15
  # KSPACING
16
16
  # KGAMMA
17
- # LDIPOL = .TRUE.
18
- # IDIPOL = 3
19
- # DIPOL
17
+ # # LDIPOL = .TRUE.
18
+ # # IDIPOL = 3
19
+ # # DIPOL
20
20
  # ALGO
21
21
  LORBIT = 10
22
22
  LAECHG=.TRUE.
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED
@@ -1,6 +1,6 @@
1
1
  SYSTEM = "VASP-SO"
2
2
  NELMIN = 4
3
- NELM = 201
3
+ NELM = 60
4
4
  EDIFF = 1E-6
5
5
  EDIFFG = -1E-3
6
6
  ISMEAR = -1
@@ -14,9 +14,9 @@ ENCUT = replace_encut
14
14
  # AMIN = 0.01
15
15
  # KSPACING
16
16
  # KGAMMA
17
- # LDIPOL = .TRUE.
18
- # IDIPOL = 3
19
- # DIPOL
17
+ # # LDIPOL = .TRUE.
18
+ # # IDIPOL = 3
19
+ # # DIPOL
20
20
  # MAGNETIC
21
21
  # ALGO
22
22
  LSORBIT = .TRUE.
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/samba_ilum/src/data-base_json.py RENAMED
@@ -709,8 +709,8 @@ for n in range(2):
709
709
  "non_collinear": non_collinear,
710
710
  "spin_orbit": spin_orbit,
711
711
  "z_separation": z_separation if n_materials > 1 else None,
712
- "thickness": thickness
713
- "total_thickness": total_thickness
712
+ "thickness": thickness,
713
+ "total_thickness": total_thickness,
714
714
  # "param_a": param,
715
715
  "a1": a1,
716
716
  "a2": a2,
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.382",
9
+ version = "1.0.0.384",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.382 → SAMBA_ilum-1.0.0.384}/setup.cfg RENAMED
File without changes