SAMBA-ilum 1.0.0.452__tar.gz → 1.0.0.454__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 (175) hide show
  1. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/HeteroStructure_Generator.py +6 -8
  5. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/setup.py +1 -1
  6. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/README.md +0 -0
  8. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/__init__.py +0 -0
  14. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/__main__.py +0 -0
  15. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator.py +0 -0
  17. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup.py +0 -0
  18. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/HeteroStructure_Generator_backup_2.py +0 -0
  19. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_a-scan +0 -0
  20. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader +0 -0
  21. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bader.SO +0 -0
  22. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands +0 -0
  23. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_bands.SO +0 -0
  24. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos +0 -0
  25. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_dos.SO +0 -0
  26. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_relax +0 -0
  27. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf +0 -0
  28. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_scf.SO +0 -0
  29. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xy-scan +0 -0
  30. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_xyz-scan +0 -0
  31. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/INCAR_z-scan +0 -0
  32. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  33. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  34. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  35. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  36. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  37. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  38. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  39. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  40. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  41. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/INPUTS/vdw_kernel.bindat +0 -0
  42. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/_info_pseudo.py +0 -0
  43. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/a-scan.py +0 -0
  44. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/a-scan_analysis.py +0 -0
  45. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/bader +0 -0
  46. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/bader_poscar.py +0 -0
  47. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/bader_update.py +0 -0
  48. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/charge_transfer.py +0 -0
  49. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/chgsum.pl +0 -0
  50. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/contcar_update.py +0 -0
  51. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/data-base_json.py +0 -0
  52. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/data-base_union.py +0 -0
  53. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/energy_scan.py +0 -0
  54. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/hubbard_correction.py +0 -0
  55. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/job.py +0 -0
  56. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/kpoints.py +0 -0
  57. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/lattice_plot3d.py +0 -0
  58. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/make_files.py +0 -0
  59. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/output.py +0 -0
  60. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/potcar.py +0 -0
  61. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/vdW_DF.py +0 -0
  62. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/xy-scan.py +0 -0
  63. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/xy-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/xyz-scan.py +0 -0
  65. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/xyz-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/z-scan.py +0 -0
  67. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_new/src/z-scan_analysis.py +0 -0
  68. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/__init__.py +0 -0
  69. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/__main__.py +0 -0
  70. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/BZ_2D.py +0 -0
  71. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator.py +0 -0
  72. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/HeteroStructure_Generator_backup.py +0 -0
  73. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_a-scan +0 -0
  74. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader +0 -0
  75. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bader.SO +0 -0
  76. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands +0 -0
  77. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_bands.SO +0 -0
  78. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos +0 -0
  79. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_dos.SO +0 -0
  80. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_relax +0 -0
  81. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf +0 -0
  82. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_scf.SO +0 -0
  83. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xy-scan +0 -0
  84. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_xyz-scan +0 -0
  85. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/INCAR_z-scan +0 -0
  86. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  87. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  88. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  89. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  90. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  91. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  92. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  93. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  94. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  95. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/INPUTS/vdw_kernel.bindat +0 -0
  96. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/_info_pseudo.py +0 -0
  97. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/a-scan.py +0 -0
  98. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/a-scan_analysis.py +0 -0
  99. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/bader +0 -0
  100. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/bader_poscar.py +0 -0
  101. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/bader_update.py +0 -0
  102. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/charge_transfer.py +0 -0
  103. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/chgsum.pl +0 -0
  104. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/contcar_update.py +0 -0
  105. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/data-base_json.py +0 -0
  106. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/data-base_union.py +0 -0
  107. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/energy_scan.py +0 -0
  108. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/hubbard_correction.py +0 -0
  109. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/job.py +0 -0
  110. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/kpoints.py +0 -0
  111. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/lattice_plot3d.py +0 -0
  112. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/make_files.py +0 -0
  113. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/output.py +0 -0
  114. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/potcar.py +0 -0
  115. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/vdW_DF.py +0 -0
  116. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/xy-scan.py +0 -0
  117. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/xy-scan_analysis.py +0 -0
  118. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/xyz-scan.py +0 -0
  119. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/xyz-scan_analysis.py +0 -0
  120. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/z-scan.py +0 -0
  121. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/_Backup/samba_ilum_old/src/z-scan_analysis.py +0 -0
  122. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/__init__.py +0 -0
  123. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/BZ_2D.py +0 -0
  124. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/HeteroStructure_Generator_backup.py +0 -0
  125. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/HeteroStructure_Generator_backup_2.py +0 -0
  126. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  127. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  128. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  129. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  130. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  131. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  132. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  133. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  134. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  135. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  136. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  137. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  138. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  139. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  140. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  141. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  142. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  143. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  144. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  145. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  146. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  147. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  148. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  149. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/_info_pseudo.py +0 -0
  150. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/a-scan.py +0 -0
  151. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/a-scan_analysis.py +0 -0
  152. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/bader +0 -0
  153. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/bader_poscar.py +0 -0
  154. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/bader_update.py +0 -0
  155. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/charge_transfer.py +0 -0
  156. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/chgsum.pl +0 -0
  157. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/contcar_update.py +0 -0
  158. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/data-base_json.py +0 -0
  159. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/data-base_union.py +0 -0
  160. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/energy_scan.py +0 -0
  161. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/hubbard_correction.py +0 -0
  162. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/job.py +0 -0
  163. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/kpoints.py +0 -0
  164. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/lattice_plot3d.py +0 -0
  165. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/make_files.py +0 -0
  166. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/output.py +0 -0
  167. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/potcar.py +0 -0
  168. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/vdW_DF.py +0 -0
  169. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/xy-scan.py +0 -0
  170. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/xy-scan_analysis.py +0 -0
  171. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/xyz-scan.py +0 -0
  172. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  173. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/z-scan.py +0 -0
  174. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/z-scan_analysis.py +0 -0
  175. {samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/setup.cfg +0 -0
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.452
3
+ Version: 1.0.0.454
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.452
3
+ Version: 1.0.0.454
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/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 = '1.0.0.452'
19
+ version = '1.0.0.454'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -1227,8 +1227,8 @@ if (n_test == 1):
1227
1227
  if (rot_angle_calc == 'A2'):
1228
1228
  V1 = 0.5*B1; V2 = 0.5*B2
1229
1229
  if (n_Lattice == 3): V3 = 0.5*B3
1230
- #-----------------------------------
1231
- angle_V12 = np.arctan2(np.cross(V1, V2), np.dot(V1, V2)) # ângulo em radianos
1230
+ #-------------------------------------------------------
1231
+ angle_V12 = np.arctan2(np.cross(V2, V1), np.dot(V2, V1)) # ângulo em radianos
1232
1232
  angle0 = np.degrees(angle_V12)
1233
1233
  if (abs(angle0) == 0.0): angle0 = 0.0
1234
1234
  #-----------------------------------------------------------------
@@ -1241,7 +1241,7 @@ if (n_test == 1):
1241
1241
  angle1 = str(angle0)
1242
1242
  #=================================================================
1243
1243
  if (n_Lattice == 3):
1244
- angle_V13 = np.arctan2(np.cross(V1, V3), np.dot(V1, V3)) # ângulo em radianos
1244
+ angle_V13 = np.arctan2(np.cross(V3, V1), np.dot(V3, V1)) # ângulo em radianos
1245
1245
  angle2 = np.degrees(angle_V13)
1246
1246
  if (abs(angle2) == 0.0): angle2 = 0.0
1247
1247
  #-----------------------------------------------------------------
@@ -1321,14 +1321,12 @@ if (n_test == 1):
1321
1321
  #----------------------------------------------------------------------------------------------------------------
1322
1322
  theta = angle_V12; rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
1323
1323
  A2_rotated = np.dot(rotation_matrix, A2)
1324
- theta = angle_2; rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
1325
- B2_rotated = np.dot(rotation_matrix, A2_rotated)
1326
- #-----------------------------------------------
1324
+ B2_rotated = np.dot(rotation_matrix, B2)
1325
+ #---------------------------------------
1327
1326
  if (n_Lattice == 3):
1328
1327
  theta = angle_V13; rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
1329
1328
  A3_rotated = np.dot(rotation_matrix, A3)
1330
- theta = angle_3; rotation_matrix = np.array([[np.cos(theta), -np.sin(theta)], [np.sin(theta), np.cos(theta)]])
1331
- B3_rotated = np.dot(rotation_matrix, A3_rotated)
1329
+ B3_rotated = np.dot(rotation_matrix, B3)
1332
1330
  #-------------------------------------------------------
1333
1331
  # Vetores que definem a célula intermediária -----------
1334
1332
  #-------------------------------------------------------
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.452",
9
+ version = "1.0.0.454",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.452 → samba_ilum-1.0.0.454}/setup.cfg RENAMED
File without changes