vasprocar 1.1.19.90__tar.gz → 1.1.19.92__tar.gz

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  1. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/setup.py +1 -1
  3. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/contribuicao.py +3 -1
  5. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/PKG-INFO +1 -1
  6. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/LICENSE.txt +0 -0
  7. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/README.md +0 -0
  8. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/setup.cfg +0 -0
  9. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/__init__.py +0 -0
  10. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/_info.py +0 -0
  11. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/_info_b.py +0 -0
  12. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/_label.py +0 -0
  13. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/_nscf.py +0 -0
  14. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  15. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  16. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  17. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/contribuicao.py +0 -0
  18. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  19. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  20. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  21. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  22. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  23. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  24. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  25. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  26. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/_info.py +0 -0
  27. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/_info_b.py +0 -0
  28. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/_label.py +0 -0
  29. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/_nscf.py +0 -0
  30. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  31. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/chgcar.py +0 -0
  32. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/contcar_info.py +0 -0
  33. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  34. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  35. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  36. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  37. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/parchg.py +0 -0
  38. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  39. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/postar_combination.py +0 -0
  40. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/potencial.py +0 -0
  41. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/wave_function.py +0 -0
  42. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_dft.py +0 -0
  43. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_dft2kp.py +0 -0
  44. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_loop.py +0 -0
  45. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_settings.py +0 -0
  46. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_update.py +0 -0
  47. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/bandas_2D.py +0 -0
  48. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/bandas_3D.py +0 -0
  49. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/bandas_4D.py +0 -0
  50. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/correction_file.py +0 -0
  51. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/etc/BibTeX.dat +0 -0
  52. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/etc/DOI.png +0 -0
  53. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  54. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/fermi_surface.py +0 -0
  55. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  56. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  57. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  58. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  59. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  60. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  61. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  62. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/inputs.py +0 -0
  63. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/inputs/inputs_files.py +0 -0
  64. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/level_countour.py +0 -0
  65. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/orbital_texture.py +0 -0
  66. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/orbital_texture_vector.py +0 -0
  67. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  68. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  69. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  70. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  71. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  72. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  73. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  74. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  75. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  76. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  77. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  78. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  79. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  80. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/_plot_settings.py +0 -0
  81. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  82. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  83. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  84. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  85. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_chgcar.py +0 -0
  86. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  87. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  88. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  89. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  90. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_level_countour.py +0 -0
  91. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  92. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  93. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_parchg.py +0 -0
  94. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_potencial.py +0 -0
  95. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  96. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  97. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  98. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  99. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  100. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  101. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  102. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  103. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  104. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  105. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/plot/plot_wave_function.py +0 -0
  106. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/projecao_localizacao.py +0 -0
  107. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/projecao_orbitais.py +0 -0
  108. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/projecao_psi.py +0 -0
  109. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/projecao_spin.py +0 -0
  110. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/spin_texture.py +0 -0
  111. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/spin_texture_contour.py +0 -0
  112. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/spin_texture_contour_video.py +0 -0
  113. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/SOURCES.txt +0 -0
  114. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/dependency_links.txt +0 -0
  115. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/entry_points.txt +0 -0
  116. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/requires.txt +0 -0
  117. {vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.90
3
+ Version: 1.1.19.92
4
4
  Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
5
5
  Home-page: https://doi.org/10.5281/zenodo.6343960
6
6
  Download-URL: https://doi.org/10.5281/zenodo.6343960
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.90",
9
+ version = "1.1.19.92",
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  entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
11
11
  description = "VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.",
12
12
  author = "Augusto de Lelis Araujo and Renan da Paixao Maciel",
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/__main__.py RENAMED
@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
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  print(f'{dir_vasprocar}')
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  #------------------------
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- version = '1.1.19.90'
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+ version = '1.1.19.92'
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  VASProcar_name = 'VASProcar version ' + version
19
19
 
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  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar/src/_VASP/contribuicao.py RENAMED
@@ -633,7 +633,7 @@ for wp in range(1, (n_procar+1)):
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  #-----------------------------------------------------------------------------------------------------------------------------------------
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  contrib_ions.write(f'{rotulo_temp[ion_n]:>2}: ion {atomo[ion_n]:<3} | Contribution: {tot_ion[ion_n]:>6,.3f}% | Sum: {soma:>7,.3f}% | \n')
635
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  #-----------------------------------------------------------------------------------------------------------------------------------------
636
- if ((penetration_plot == 1): and (cont_soma == 1)):
636
+ if ((penetration_plot == 1) and (cont_soma == 1)):
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  vector_x.append(Coord[ion_n])
638
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  vector_y.append(soma)
639
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  #---------------------------------
@@ -648,6 +648,7 @@ for wp in range(1, (n_procar+1)):
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  min_vector_length = min(vector_length)
649
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  # p_length[n_point_k][Band] = abs(max_vector_length -min_vector_length)
650
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  #----------------------------------------------------------------------
651
+ """
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  interp_func = interp1d(vector_x, vector_y, kind='linear')
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  y_interp = contrib_perc
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  x_interp = interp_func(y_interp)
@@ -655,6 +656,7 @@ for wp in range(1, (n_procar+1)):
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  #----------------------------------------------------------------
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  if (x_interp >= max(vector_length)): max_vector_length = x_interp
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  if (x_interp <= min(vector_length)): min_vector_length = x_interp
659
+ """
658
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  #--------------------------------------------------------------------
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  p_length[n_point_k][Band] = abs(max_vector_length -min_vector_length)
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  #--------------------------------------------------------------------
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/vasprocar.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.90
3
+ Version: 1.1.19.92
4
4
  Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
5
5
  Home-page: https://doi.org/10.5281/zenodo.6343960
6
6
  Download-URL: https://doi.org/10.5281/zenodo.6343960
{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/LICENSE.txt RENAMED
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{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/README.md RENAMED
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{vasprocar-1.1.19.90 → vasprocar-1.1.19.92}/setup.cfg RENAMED
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