vasprocar 1.1.19.101__tar.gz → 1.1.19.102__tar.gz

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  1. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/setup.py +1 -1
  3. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_nscf.py +21 -20
  5. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/PKG-INFO +1 -1
  6. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/LICENSE.txt +0 -0
  7. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/README.md +0 -0
  8. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/setup.cfg +0 -0
  9. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/__init__.py +0 -0
  10. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/_info.py +0 -0
  11. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/_info_b.py +0 -0
  12. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/_label.py +0 -0
  13. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/_nscf.py +0 -0
  14. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  15. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  16. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  17. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/contribuicao.py +0 -0
  18. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  19. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  20. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  21. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  22. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  23. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  24. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  25. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  26. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_info.py +0 -0
  27. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_info_b.py +0 -0
  28. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_label.py +0 -0
  29. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  30. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/chgcar.py +0 -0
  31. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/contcar_info.py +0 -0
  32. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/contribuicao.py +0 -0
  33. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  34. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  35. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  36. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  37. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/parchg.py +0 -0
  38. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  39. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/postar_combination.py +0 -0
  40. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/potencial.py +0 -0
  41. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/wave_function.py +0 -0
  42. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_dft.py +0 -0
  43. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_dft2kp.py +0 -0
  44. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_loop.py +0 -0
  45. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_settings.py +0 -0
  46. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_update.py +0 -0
  47. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/bandas_2D.py +0 -0
  48. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/bandas_3D.py +0 -0
  49. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/bandas_4D.py +0 -0
  50. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/correction_file.py +0 -0
  51. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/etc/BibTeX.dat +0 -0
  52. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/etc/DOI.png +0 -0
  53. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  54. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/fermi_surface.py +0 -0
  55. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  56. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  57. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  58. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  59. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  60. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  61. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  62. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/input.vasprocar.spin_video +0 -0
  63. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/inputs.py +0 -0
  64. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/inputs/inputs_files.py +0 -0
  65. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/level_countour.py +0 -0
  66. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/orbital_texture.py +0 -0
  67. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/orbital_texture_vector.py +0 -0
  68. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  69. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  70. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  71. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  72. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  73. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  74. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  75. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  76. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  77. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  78. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  79. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  80. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  81. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/_plot_settings.py +0 -0
  82. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  83. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  84. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  85. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  86. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_chgcar.py +0 -0
  87. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  88. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  89. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  90. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  91. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_level_countour.py +0 -0
  92. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  93. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  94. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_parchg.py +0 -0
  95. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_potencial.py +0 -0
  96. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  97. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  98. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  99. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  100. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  101. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  102. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  103. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  104. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  105. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  106. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/plot/plot_wave_function.py +0 -0
  107. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/projecao_localizacao.py +0 -0
  108. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/projecao_orbitais.py +0 -0
  109. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/projecao_psi.py +0 -0
  110. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/projecao_spin.py +0 -0
  111. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/spin_texture.py +0 -0
  112. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/spin_texture_contour.py +0 -0
  113. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/spin_texture_contour_video.py +0 -0
  114. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/SOURCES.txt +0 -0
  115. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/dependency_links.txt +0 -0
  116. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/entry_points.txt +0 -0
  117. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/requires.txt +0 -0
  118. {vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.101
3
+ Version: 1.1.19.102
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-1.1.19.101 → vasprocar-1.1.19.102}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.101",
9
+ version = "1.1.19.102",
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-1.1.19.101 → vasprocar-1.1.19.102}/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 = '1.1.19.101'
17
+ version = '1.1.19.102'
18
18
  VASProcar_name = 'VASProcar version ' + version
19
19
 
20
20
  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar/src/_VASP/_nscf.py RENAMED
@@ -12,17 +12,17 @@ inform = open(dir_files + '/output/informacoes.txt', "a")
12
12
  file_bands = open(dir_files + '/output/Bandas.dat', "w")
13
13
  #-------------------------------------------------------------------------
14
14
  if (read_orb == 1):
15
- file_orb = open(dir_files + '/output/Orbitais.dat', "w")
15
+ file_orb = open(dir_files + '/output/Orbitais.dat', "a")
16
16
  #-------------------------------------------------------------------------
17
17
  if (read_spin == 1):
18
- file_spin = open(dir_files + '/output/Spin.dat', "w")
18
+ file_spin = open(dir_files + '/output/Spin.dat', "a")
19
19
  #-------------------------------------------------------------------------
20
20
  if (read_psi == 1):
21
- file_psi = open(dir_files + '/output/Psi/Psi.dat', "w")
21
+ file_psi = open(dir_files + '/output/Psi/Psi.dat', "a")
22
22
  psi = [0.0]*(6+1)
23
23
  #-------------------------------------------------------------------------
24
24
  if (read_reg == 1):
25
- file_reg = open(dir_files + '/output/Localizacao/Localizacao.dat', 'w')
25
+ file_reg = open(dir_files + '/output/Localizacao/Localizacao.dat', 'a')
26
26
  reg = [0.0]*(6+1)
27
27
  #-------------------------------------------------------------------------
28
28
 
@@ -590,12 +590,25 @@ for wp in range(1, (n_procar+1)):
590
590
 
591
591
  #-------------
592
592
  procar.close()
593
- #-------------
593
+ #------------------
594
+ if (read_orb == 1):
595
+ file_orb.close()
596
+ #-------------------
597
+ if (read_spin == 1):
598
+ file_spin.close()
599
+ #-------------------
600
+ if (read_psi == 1):
601
+ file_psi.close()
602
+ #------------------
603
+ if (read_reg == 1):
604
+ file_reg.close()
605
+ #-------------------
594
606
 
595
607
  ##########################################################################################
596
608
  ### End of the PROCAR files Loop #########################################################
597
609
  ##########################################################################################
598
610
 
611
+
599
612
  #=========================================================================================
600
613
  # Bands.dat file writing =================================================================
601
614
  #=========================================================================================
@@ -611,20 +624,8 @@ for wp in range(1, (n_procar+1)):
611
624
  # Closing temporary files ================================================================
612
625
  #=========================================================================================
613
626
 
614
- #-------------------
627
+ #-------------
615
628
  inform.close()
616
- #-------------------
629
+ #-----------------
617
630
  file_bands.close()
618
- #-------------------
619
- if (read_orb == 1):
620
- file_orb.close()
621
- #-------------------
622
- if (read_spin == 1):
623
- file_spin.close()
624
- #-------------------
625
- if (read_psi == 1):
626
- file_psi.close()
627
- #-------------------
628
- if (read_reg == 1):
629
- file_reg.close()
630
- #-------------------
631
+ #-----------------
{vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/vasprocar.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.101
3
+ Version: 1.1.19.102
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-1.1.19.101 → vasprocar-1.1.19.102}/README.md RENAMED
File without changes
{vasprocar-1.1.19.101 → vasprocar-1.1.19.102}/setup.cfg RENAMED
File without changes