vasprocar 1.1.19.153__tar.gz → 1.1.19.155__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.

Potentially problematic release.

This version of vasprocar might be problematic. Click here for more details.

Files changed (127) hide show
  1. {vasprocar-1.1.19.153/vasprocar.egg-info → vasprocar-1.1.19.155}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/setup.py +1 -1
  3. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_info.py +14 -6
  5. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155/vasprocar.egg-info}/PKG-INFO +1 -1
  6. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/LICENSE.txt +0 -0
  7. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/README.md +0 -0
  8. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/setup.cfg +0 -0
  9. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/__init__.py +0 -0
  10. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/_info.py +0 -0
  11. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/_info_b.py +0 -0
  12. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/_label.py +0 -0
  13. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/_nscf.py +0 -0
  14. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  15. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  16. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  17. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/contribuicao.py +0 -0
  18. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  19. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  20. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  21. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  22. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  23. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  24. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  25. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  26. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_info_b.py +0 -0
  27. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_label.py +0 -0
  28. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_nscf.py +0 -0
  29. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  30. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/chgcar.py +0 -0
  31. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/contcar_info.py +0 -0
  32. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/contribuicao.py +0 -0
  33. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  34. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  35. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  36. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  37. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/parchg.py +0 -0
  38. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  39. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/postar_combination.py +0 -0
  40. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/potencial.py +0 -0
  41. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/wave_function.py +0 -0
  42. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_dft.py +0 -0
  43. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_dft2kp.py +0 -0
  44. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_loop.py +0 -0
  45. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_settings.py +0 -0
  46. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_update.py +0 -0
  47. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/bandas_2D.py +0 -0
  48. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/bandas_3D.py +0 -0
  49. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/bandas_4D.py +0 -0
  50. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/correction_file.py +0 -0
  51. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/BibTeX.dat +0 -0
  52. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/DOI.png +0 -0
  53. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  54. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/CONTCAR.vasp +0 -0
  55. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/CONTCAR_Cartesian.vasp +0 -0
  56. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/Gerador_Slab.py +0 -0
  57. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/Projection_BZs.py +0 -0
  58. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/Projection_kpoints.py +0 -0
  59. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/VASProcar_Direto_Cartesiano.py +0 -0
  60. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/etc/codes_append/_TESTE_projecao_localizacao_contour_video.py +0 -0
  61. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/fermi_surface.py +0 -0
  62. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  63. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  64. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  65. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.fermi_surface +0 -0
  66. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  67. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  68. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  69. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  70. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/input.vasprocar.spin_video +0 -0
  71. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/inputs.py +0 -0
  72. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/inputs/inputs_files.py +0 -0
  73. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/level_countour.py +0 -0
  74. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/orbital_texture.py +0 -0
  75. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/orbital_texture_vector.py +0 -0
  76. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  77. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  78. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  79. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  80. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  81. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  82. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  83. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  84. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  85. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  86. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  87. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  88. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  89. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/_TESTE_plot_projecao_localizacao_contour_video.py +0 -0
  90. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/_plot_settings.py +0 -0
  91. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  92. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  93. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  94. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  95. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_chgcar.py +0 -0
  96. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  97. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  98. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  99. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  100. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_level_countour.py +0 -0
  101. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  102. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  103. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_parchg.py +0 -0
  104. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_potencial.py +0 -0
  105. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  106. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  107. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  108. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  109. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  110. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  111. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  112. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  113. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  114. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  115. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/plot/plot_wave_function.py +0 -0
  116. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/projecao_localizacao.py +0 -0
  117. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/projecao_orbitais.py +0 -0
  118. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/projecao_psi.py +0 -0
  119. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/projecao_spin.py +0 -0
  120. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/spin_texture.py +0 -0
  121. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/spin_texture_contour.py +0 -0
  122. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/spin_texture_contour_video.py +0 -0
  123. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar.egg-info/SOURCES.txt +0 -0
  124. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar.egg-info/dependency_links.txt +0 -0
  125. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar.egg-info/entry_points.txt +0 -0
  126. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar.egg-info/requires.txt +0 -0
  127. {vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.153/vasprocar.egg-info → vasprocar-1.1.19.155}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.153
3
+ Version: 1.1.19.155
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-1.1.19.153 → vasprocar-1.1.19.155}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.153",
9
+ version = "1.1.19.155",
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-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/__main__.py RENAMED
@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
14
14
  print(f'{dir_vasprocar}')
15
15
  #------------------------
16
16
 
17
- version = '1.1.19.153'
17
+ version = '1.1.19.155'
18
18
  VASProcar_name = 'VASProcar version ' + version
19
19
 
20
20
  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/vasprocar/src/_VASP/_info.py RENAMED
@@ -201,19 +201,27 @@ if (ispin == 1):
201
201
  maior_n2 = n2
202
202
  n1_conducao = n1
203
203
  kp2 = number
204
- GAP = (maior_n2 - menor_n2)
204
+
205
+ if (maior_n2 > menor_n2):
206
+ GAP = (maior_n2 - menor_n2)
207
+ if (maior_n2 < menor_n2):
208
+ GAP = (menor_n2 - maior_n2)
209
+ GAP = 0.0
210
+
205
211
  VTemp = outcar.readline()
206
212
 
207
213
  if (n_procar == 1):
208
214
  inform.write(f'Last band occuped = {n1_valencia} \n')
209
215
  inform.write(f'First band empty = {n1_conducao} \n')
210
216
  #---------------------------------------------------
211
- inform.write(f'Valence band maximum (VBM) = {maior_n2} eV - k-point {kp2} \n')
212
- inform.write(f'Conduction band minimum (CBM) = {menor_n2} eV - k-point {kp1} \n')
217
+ inform.write(f'Valence band maximum (VBM) = {menor_n2} eV - k-point {kp1} \n')
218
+ inform.write(f'Conduction band minimum (CBM) = {maior_n2} eV - k-point {kp2} \n')
213
219
  #---------------------------------------------------------------
214
- if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
215
- if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
216
-
220
+ if (maior_n2 > menor_n2):
221
+ if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
222
+ if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
223
+ if (maior_n2 < menor_n2):
224
+ inform.write(f'GAP (No Gap) = 0.0 eV \n')
217
225
  inform.write("---------------------------------------------------- \n")
218
226
 
219
227
  #==========================================================================
{vasprocar-1.1.19.153 → vasprocar-1.1.19.155/vasprocar.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.153
3
+ Version: 1.1.19.155
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-1.1.19.153 → vasprocar-1.1.19.155}/README.md RENAMED
File without changes
{vasprocar-1.1.19.153 → vasprocar-1.1.19.155}/setup.cfg RENAMED
File without changes