vasprocar 1.1.19.133__tar.gz → 1.1.19.135__tar.gz

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  1. {vasprocar-1.1.19.133/vasprocar.egg-info → vasprocar-1.1.19.135}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/setup.py +1 -1
  3. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_info.py +1 -1
  5. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.spin_video +14 -5
  6. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/spin_texture_contour_video.py +2 -2
  7. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135/vasprocar.egg-info}/PKG-INFO +1 -1
  8. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/LICENSE.txt +0 -0
  9. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/README.md +0 -0
  10. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/setup.cfg +0 -0
  11. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/__init__.py +0 -0
  12. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/_info.py +0 -0
  13. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/_info_b.py +0 -0
  14. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/_label.py +0 -0
  15. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/_nscf.py +0 -0
  16. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  17. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  18. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  19. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/contribuicao.py +0 -0
  20. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  21. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  22. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  23. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  24. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  25. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  26. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  27. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  28. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_info_b.py +0 -0
  29. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_label.py +0 -0
  30. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_nscf.py +0 -0
  31. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  32. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/chgcar.py +0 -0
  33. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/contcar_info.py +0 -0
  34. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/contribuicao.py +0 -0
  35. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  36. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  37. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  38. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  39. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/parchg.py +0 -0
  40. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  41. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/postar_combination.py +0 -0
  42. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/potencial.py +0 -0
  43. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/wave_function.py +0 -0
  44. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_dft.py +0 -0
  45. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_dft2kp.py +0 -0
  46. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_loop.py +0 -0
  47. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_settings.py +0 -0
  48. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_update.py +0 -0
  49. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/bandas_2D.py +0 -0
  50. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/bandas_3D.py +0 -0
  51. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/bandas_4D.py +0 -0
  52. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/correction_file.py +0 -0
  53. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/etc/BibTeX.dat +0 -0
  54. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/etc/DOI.png +0 -0
  55. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  56. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/fermi_surface.py +0 -0
  57. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  58. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  59. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  60. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.fermi_surface +0 -0
  61. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  62. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  63. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  64. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  65. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/inputs.py +0 -0
  66. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/inputs_files.py +0 -0
  67. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/level_countour.py +0 -0
  68. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/orbital_texture.py +0 -0
  69. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/orbital_texture_vector.py +0 -0
  70. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  71. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  72. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  73. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  74. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  75. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  76. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  77. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  78. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  79. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  80. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  81. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  82. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  83. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/_plot_settings.py +0 -0
  84. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  85. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  86. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  87. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  88. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_chgcar.py +0 -0
  89. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  90. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  91. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  92. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  93. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_level_countour.py +0 -0
  94. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  95. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  96. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_parchg.py +0 -0
  97. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_potencial.py +0 -0
  98. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  99. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  100. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  101. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  102. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  103. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  104. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  105. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  106. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  107. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  108. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_contour_video_Backup_0.py +0 -0
  109. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_spin_texture_contour_video_Backup_1.py +0 -0
  110. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/plot/plot_wave_function.py +0 -0
  111. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/projecao_localizacao.py +0 -0
  112. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/projecao_orbitais.py +0 -0
  113. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/projecao_psi.py +0 -0
  114. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/projecao_spin.py +0 -0
  115. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/spin_texture.py +0 -0
  116. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/spin_texture_contour.py +0 -0
  117. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar.egg-info/SOURCES.txt +0 -0
  118. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar.egg-info/dependency_links.txt +0 -0
  119. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar.egg-info/entry_points.txt +0 -0
  120. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar.egg-info/requires.txt +0 -0
  121. {vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.133/vasprocar.egg-info → vasprocar-1.1.19.135}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.133
3
+ Version: 1.1.19.135
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-1.1.19.133 → vasprocar-1.1.19.135}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.133",
9
+ version = "1.1.19.135",
10
10
  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-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/__main__.py RENAMED
@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
14
14
  print(f'{dir_vasprocar}')
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15
  #------------------------
16
16
 
17
- version = '1.1.19.133'
17
+ version = '1.1.19.135'
18
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  VASProcar_name = 'VASProcar version ' + version
19
19
 
20
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  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/_VASP/_info.py RENAMED
@@ -274,7 +274,7 @@ if (ispin == 2):
274
274
  GAP = (maior_n2 - menor_n2)
275
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  VTemp = outcar.readline()
276
276
 
277
- if (n_procar == 1):
277
+ if (n_procar == 1 and n_spin == 2):
278
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  if (n1_valencia <= nb): inform.write(f'Last band occuped = {n1_valencia} up \n')
279
279
  if (n1_valencia > nb): inform.write(f'Last band occuped = {n1_valencia -nb} dw \n')
280
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  if (n1_conducao <= nb): inform.write(f'First band empty = {n1_conducao} up \n')
{vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/inputs/input.vasprocar.spin_video RENAMED
@@ -23,11 +23,20 @@ tipo_spin = 4
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23
 
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25
25
 
26
- ##############################################################
27
- # Which band do you want to analyze? =========================
28
- ##############################################################
29
- band_i = 1
30
- band_f = 2
26
+ ################################################################
27
+ # Regarding the bands, what do you want to analyze? ============
28
+ # [0] Plot all bands ===========================================
29
+ # [1] Plot a selected range of bands ===========================
30
+ ################################################################
31
+ esc_band = 0
32
+
33
+ if (esc_band == 1):
34
+ ##############################################################
35
+ # Which band do you want to analyze? =========================
36
+ ##############################################################
37
+ Band_i = 1
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+ Band_f = 2
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+
31
40
 
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  #######################################################################
{vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/vasprocar/src/spin_texture_contour_video.py RENAMED
@@ -438,8 +438,8 @@ for i in range (n_procar*nk):
438
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  k1 = float(VTemp[1]); k2 = float(VTemp[2]); k3 = float(VTemp[3])
439
439
  kx = float(VTemp[4]); ky = float(VTemp[5]); kz = float(VTemp[6])
440
440
 
441
- if (Dimensao != 4): spin_texture .write(f'{kx} {ky} {kz} \n')
442
- if (Dimensao == 4): spin_texture .write(f'{k1} {k2} {k3} \n')
441
+ if (Dimensao != 4): spin_texture .write(f'{kx} {ky} {kz} ')
442
+ if (Dimensao == 4): spin_texture .write(f'{k1} {k2} {k3} ')
443
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444
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  for j in range (1,(nb+1)):
445
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  #------------------------------
{vasprocar-1.1.19.133 → vasprocar-1.1.19.135/vasprocar.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.133
3
+ Version: 1.1.19.135
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-1.1.19.133 → vasprocar-1.1.19.135}/README.md RENAMED
File without changes
{vasprocar-1.1.19.133 → vasprocar-1.1.19.135}/setup.cfg RENAMED
File without changes