SAMBA-ilum 1.1.0.148__tar.gz → 1.1.0.149__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-1.1.0.148 → samba_ilum-1.1.0.149}/PKG-INFO +1 -1
  2. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/__main__.py +3 -3
  4. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/setup.py +1 -1
  5. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/LICENSE.txt +0 -0
  6. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/README.md +0 -0
  7. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  8. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  9. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  10. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/requires.txt +0 -0
  11. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  12. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/__init__.py +0 -0
  13. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/BZ_2D.py +0 -0
  14. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/BibTeX.dat +0 -0
  15. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  17. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/_vasprocar.py +0 -0
  42. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/a-scan.py +0 -0
  43. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/a-scan_analysis.py +0 -0
  44. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/bader +0 -0
  45. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/bader_poscar.py +0 -0
  46. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/bader_update.py +0 -0
  47. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/cell_check.py +0 -0
  48. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/charge_transfer.py +0 -0
  49. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/chgsum.pl +0 -0
  50. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/contcar_update.py +0 -0
  51. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/data-base_json.py +0 -0
  52. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/data-base_union.py +0 -0
  53. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/energy_scan.py +0 -0
  54. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/hubbard_correction.py +0 -0
  55. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/job.py +0 -0
  56. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/kpoints.py +0 -0
  57. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/lattice_plot3d.py +0 -0
  58. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/make_files.py +0 -0
  59. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/miller_confine.py +0 -0
  60. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/output.py +0 -0
  61. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/poscar_fix_direct_coord.py +0 -0
  62. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/potcar.py +0 -0
  63. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/vdW_DF.py +0 -0
  64. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/xy-scan.py +0 -0
  65. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/xy-scan_analysis.py +0 -0
  66. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/xyz-scan.py +0 -0
  67. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  68. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/z-scan.py +0 -0
  69. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/src/z-scan_analysis.py +0 -0
  70. {samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/setup.cfg +0 -0
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.148
3
+ Version: 1.1.0.149
4
4
  Summary: The SAMBA code is an open-source, high-throughput Python workflow for generating, simulating, and analyzing twisted bilayers. It features modules for: (i) creating thousands of quasi-commensurate structures via the coincidence lattice method; (ii) assist in the running DFT calculations using VASP; and (iii) extracting and organizing structural, electronic, and energetic properties into a robust dataset.
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.148
3
+ Version: 1.1.0.149
4
4
  Summary: The SAMBA code is an open-source, high-throughput Python workflow for generating, simulating, and analyzing twisted bilayers. It features modules for: (i) creating thousands of quasi-commensurate structures via the coincidence lattice method; (ii) assist in the running DFT calculations using VASP; and (iii) extracting and organizing structural, electronic, and energetic properties into a robust dataset.
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/samba_ilum/__main__.py RENAMED
@@ -20,7 +20,7 @@ os.chdir(dir_samba)
20
20
  print(f'SAMBA code directory = {dir_samba}')
21
21
  #-------------------------------------------
22
22
 
23
- version = '1.1.0.148'
23
+ version = '1.1.0.149'
24
24
 
25
25
  print(" ")
26
26
  print("========================================= GNU GPL-3.0 license")
@@ -230,7 +230,7 @@ if (tarefa == 1):
230
230
 
231
231
 
232
232
 
233
- if ( (loop_ht == 2) and (n_Lattice = 2) ):
233
+ if ( (loop_ht == 2) and (n_Lattice == 2) ):
234
234
  #-------------------------------------------------------------------
235
235
  # Checking for existence of non-empty file 'check_list_loop.txt' ---
236
236
  #-------------------------------------------------------------------
@@ -342,7 +342,7 @@ if (tarefa == 1):
342
342
 
343
343
 
344
344
 
345
- if ( (loop_ht == 2) and (n_Lattice = 3) ):
345
+ if ( (loop_ht == 2) and (n_Lattice == 3) ):
346
346
  #-------------------------------------------------------------------
347
347
  # Checking for existence of non-empty file 'check_list_loop.txt' ---
348
348
  #-------------------------------------------------------------------
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.1.0.148",
9
+ version = "1.1.0.149",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "The SAMBA code is an open-source, high-throughput Python workflow for generating, simulating, and analyzing twisted bilayers. It features modules for: (i) creating thousands of quasi-commensurate structures via the coincidence lattice method; (ii) assist in the running DFT calculations using VASP; and (iii) extracting and organizing structural, electronic, and energetic properties into a robust dataset.",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/README.md RENAMED
File without changes
{samba_ilum-1.1.0.148 → samba_ilum-1.1.0.149}/setup.cfg RENAMED
File without changes