SAMBA-ilum 1.0.0.408__tar.gz → 1.0.0.410__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 (68) hide show
  1. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/make_files.py +3 -3
  5. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/setup.py +1 -1
  6. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/README.md +0 -0
  8. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  15. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  16. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  17. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  18. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/OLD/job.py +0 -0
  41. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/a-scan.py +0 -0
  45. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/bader +0 -0
  47. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/bader_poscar.py +0 -0
  48. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/bader_update.py +0 -0
  49. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/charge_transfer.py +0 -0
  50. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/chgsum.pl +0 -0
  51. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/contcar_update.py +0 -0
  52. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/data-base_json [backup].py +0 -0
  53. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/data-base_json.py +0 -0
  54. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/data-base_union.py +0 -0
  55. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/energy_scan.py +0 -0
  56. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/job.py +0 -0
  57. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/kpoints.py +0 -0
  58. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/lattice_plot3d.py +0 -0
  59. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/output.py +0 -0
  60. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/potcar.py +0 -0
  61. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/vdW_DF.py +0 -0
  62. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/xy-scan.py +0 -0
  63. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/xy-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/xyz-scan.py +0 -0
  65. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/z-scan.py +0 -0
  67. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/z-scan_analysis.py +0 -0
  68. {samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/setup.cfg +0 -0
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.408
3
+ Version: 1.0.0.410
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.408
3
+ Version: 1.0.0.410
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/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 = '1.0.0.408'
19
+ version = '1.0.0.410'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/samba_ilum/src/make_files.py RENAMED
@@ -270,7 +270,7 @@ for i in range(len(files)):
270
270
  # Atualizando o arquivo input.vasprocar.location --------------------------------------------
271
271
  #--------------------------------------------------------------------------------------------
272
272
  with open(dir_task + '/inputs/input.vasprocar.location', "r") as file: content = file.read()
273
- content = content.replace('replace_n_reg', str(n_materials))
273
+ content = content.replace('replace_n_reg', str(len(label_materials)))
274
274
  for m in range(len(label_materials)):
275
275
  content = content.replace('replace_label_Lattice' + str(m+1), str(label_materials[m].replace('_', '')))
276
276
  content = content.replace('replace_nion_Lattice' + str(m+1), str(range_ion_Lattice[m]))
@@ -505,7 +505,7 @@ for i in range(len(files)):
505
505
  content = content.replace('replace_encut', str(ENCUT))
506
506
  content = content.replace('replace_lreal', str(lreal))
507
507
  content = content.replace('replace_vdW', str(vdW))
508
- content = content.replace('replace_ispin', str(ISPIN = ) + str(ispin))
508
+ content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
509
509
  content = content.replace('# AMIN', str(amin))
510
510
  content = content.replace('# ALGO', str(algo))
511
511
  #--------------------
@@ -578,7 +578,7 @@ for i in range(len(files)):
578
578
  content = content.replace('replace_encut', str(ENCUT))
579
579
  content = content.replace('replace_lreal', str(lreal))
580
580
  content = content.replace('replace_vdW', str(vdW))
581
- content = content.replace('replace_ispin', str(ISPIN = ) + str(ispin))
581
+ content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
582
582
  content = content.replace('# AMIN', str(amin))
583
583
  content = content.replace('# ALGO', str(algo))
584
584
  #--------------------
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.408",
9
+ version = "1.0.0.410",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.408 → samba_ilum-1.0.0.410}/setup.cfg RENAMED
File without changes