SAMBA-ilum 1.1.0.147__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-1.1.0.147 → samba_ilum-1.1.0.149}/PKG-INFO +1 -1
  2. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/__main__.py +8 -6
  4. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/setup.py +1 -1
  5. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/LICENSE.txt +0 -0
  6. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/README.md +0 -0
  7. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  8. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  9. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  10. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/requires.txt +0 -0
  11. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  12. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/__init__.py +0 -0
  13. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/BZ_2D.py +0 -0
  14. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/BibTeX.dat +0 -0
  15. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  17. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/_vasprocar.py +0 -0
  42. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/a-scan.py +0 -0
  43. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/a-scan_analysis.py +0 -0
  44. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/bader +0 -0
  45. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/bader_poscar.py +0 -0
  46. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/bader_update.py +0 -0
  47. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/cell_check.py +0 -0
  48. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/charge_transfer.py +0 -0
  49. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/chgsum.pl +0 -0
  50. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/contcar_update.py +0 -0
  51. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/data-base_json.py +0 -0
  52. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/data-base_union.py +0 -0
  53. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/energy_scan.py +0 -0
  54. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/hubbard_correction.py +0 -0
  55. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/job.py +0 -0
  56. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/kpoints.py +0 -0
  57. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/lattice_plot3d.py +0 -0
  58. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/make_files.py +0 -0
  59. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/miller_confine.py +0 -0
  60. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/output.py +0 -0
  61. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/poscar_fix_direct_coord.py +0 -0
  62. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/potcar.py +0 -0
  63. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/vdW_DF.py +0 -0
  64. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/xy-scan.py +0 -0
  65. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/xy-scan_analysis.py +0 -0
  66. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/xyz-scan.py +0 -0
  67. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  68. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/z-scan.py +0 -0
  69. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/src/z-scan_analysis.py +0 -0
  70. {samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/setup.cfg +0 -0
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.1.0.147
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+ Version: 1.1.0.149
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  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.
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.1.0.147
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+ Version: 1.1.0.149
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  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.
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/samba_ilum/__main__.py RENAMED
@@ -20,7 +20,7 @@ os.chdir(dir_samba)
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  print(f'SAMBA code directory = {dir_samba}')
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  #-------------------------------------------
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- version = '1.1.0.147'
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+ version = '1.1.0.149'
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  print(" ")
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  print("========================================= GNU GPL-3.0 license")
@@ -127,10 +127,12 @@ 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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-
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+ #------------------------
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  if (loop_ht == 0):
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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 ======
@@ -228,7 +230,7 @@ if (tarefa == 1):
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- if ( (loop_ht == 2) and (n_Lattice = 2) ):
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+ if ( (loop_ht == 2) and (n_Lattice == 2) ):
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  #-------------------------------------------------------------------
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  # Checking for existence of non-empty file 'check_list_loop.txt' ---
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  #-------------------------------------------------------------------
@@ -340,7 +342,7 @@ if (tarefa == 1):
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- if ( (loop_ht == 2) and (n_Lattice = 3) ):
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+ if ( (loop_ht == 2) and (n_Lattice == 3) ):
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  #-------------------------------------------------------------------
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  # Checking for existence of non-empty file 'check_list_loop.txt' ---
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  #-------------------------------------------------------------------
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
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  setup(
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  name = "SAMBA_ilum",
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- version = "1.1.0.147",
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+ version = "1.1.0.149",
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
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  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.",
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  author = "Augusto de Lelis Araujo",
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/README.md RENAMED
File without changes
{samba_ilum-1.1.0.147 → samba_ilum-1.1.0.149}/setup.cfg RENAMED
File without changes