vasprocar 1.1.19.158__tar.gz → 1.1.19.161__tar.gz

{vasprocar-1.1.19.158 → vasprocar-1.1.19.161}/PKG-INFO

@@ -1,9 +1,7 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.158
+Version: 1.1.19.161
 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.
-Home-page: https://doi.org/10.5281/zenodo.6343960
-Download-URL: https://doi.org/10.5281/zenodo.6343960
 Author: Augusto de Lelis Araujo and Renan da Paixao Maciel
 Author-email: augusto-lelis@outlook.com, renan.maciel@physics.uu.se
 License: GNU GPLv3

{vasprocar-1.1.19.158 → vasprocar-1.1.19.161}/setup.py

@@ -1,18 +1,17 @@
 from distutils.core import setup
 from setuptools import setup, find_packages
-import json
 from pathlib import Path
 from typing import Optional
+import json
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.158",
-    entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
+    version = "1.1.19.161",
+    packages=['vasprocar', 'vasprocar.src'],
+    entry_points={'console_scripts': ['vasprocar = vasprocar.__main__:main']},
     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.",
-    author = "Augusto de Lelis Araujo and Renan da Paixao Maciel", 
+    author = "Augusto de Lelis Araujo and Renan da Paixao Maciel",
     author_email = "augusto-lelis@outlook.com, renan.maciel@physics.uu.se",
-    url = "https://doi.org/10.5281/zenodo.6343960",
-    download_url = "https://doi.org/10.5281/zenodo.6343960",
     license = "GNU GPLv3",
     install_requires=['numpy>=1.24.1',
                       'scipy>=1.10.0',
@@ -21,10 +20,9 @@ setup(
                       'moviepy>=1.0.2',
                       'kaleido>=0.2.1',
                       'requests>=2.31.0'],
-    package_data={"": ['*.dat', '*.png', '*.jpg', '*']},
+    package_data={'samba_ilum': ['*.dat', '*.png', '*.jpg', '*']},
 )
 
-
 # python3 -m pip install --upgrade twine
 # python setup.py sdist
 # python -m twine upload dist/*

vasprocar-1.1.19.161/vasprocar/__main__.py

@@ -0,0 +1,157 @@
+# VASProcar Copyright (C) 2023
+# GNU GPL-3.0 license
+
+#----------------
+main_dir = 'src/'
+dir_files = os.getcwd()
+os.chdir(os.path.dirname(os.path.realpath(__file__)))
+dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
+print(f'{dir_vasprocar}')
+#------------------------
+
+def main():
+    import os
+    import sys
+    import shutil
+    import requests
+
+    version = '1.1.19.161'
+    VASProcar_name = 'VASProcar version ' + version
+
+    url_1 = 'https://pypi.org/project/vasprocar'
+    url_2 = 'https://doi.org/10.5281/zenodo.6343960'
+    url_3 = 'https://github.com/Augusto-de-Lelis-Araujo/VASProcar-Python-tools-VASP'
+
+    print(" ")
+    print("######################################################################")
+    print(f'# {VASProcar_name} Copyright (C) 2023')
+    print(f'# GNU GPL-3.0 license')
+    print("# ====================================================================")
+    print(f'# {url_1} ')
+    print(f'# {url_2} ')
+    print(f'# {url_3} ')
+    print("######################################################################")
+    print("# Authors:                                                            ")
+    print("# ====================================================================")
+    print("# Augusto de Lelis Araujo                                             ")
+    print("# [2022-2024] CNPEM|Ilum|LNNano (Campinas-SP/Brazil),                 ")
+    print("# [2007-2022] Federal University of Uberlandia (Uberlândia-MG/Brazil) ")
+    print("# e-mail: augusto-lelis@outlook.com                                   ")
+    print("# ====================================================================")
+    print("# Renan da Paixao Maciel                                              ")
+    print("# [2020-2024] Uppsala University (Uppsala/Sweden),                    ")
+    print("# [2014-2020] Federal University of Uberlandia (Uberlândia-MG/Brazil) ")
+    # print("# e-mail: renan.maciel@physics.uu.se                                  ")
+    print("######################################################################")
+
+    print("                                                         ")
+    print(" _    _____   _____ ____  ____  ____  _________    ____  ")
+    print("| |  / /   | / ___// __ \/ __ \/ __ \/ ____/   |  / __ \ ")
+    print("| | / / /| | \__ \/ /_/ / /_/ / / / / /   / /| | / /_/ / ")
+    print("| |/ / ___ |___/ / ____/ _, _/ /_/ / /___/ ___ |/ _, _/  ")
+    print("|___/_/  |_/____/_/   /_/ |_|\____/\____/_/  |_/_/ |_|   ")
+    print(f'                                                      v{version}')
+    print("                                                         ")
+
+    #------------------------------------------------------------------------------
+    # Adding the contribution of all orbitals to the Spin components (Sx|Sy|Sz) ---
+    #------------------------------------------------------------------------------
+    Orb_spin = [1]*16
+
+    #----------------------------------------------------
+    # code execution ------------------------------------
+    #----------------------------------------------------
+
+    run = main_dir + '_dft.py'
+    exec(open(run).read())
+
+    run = main_dir + 'inputs/' + 'inputs.py'
+    exec(open(run).read())
+
+    if (len(inputs) == 0 and DFT == '_?/'):
+
+       print("######################################################################")
+       print("# Which package was used for the DFT calculations? ===================")
+       print("# [1] VASP (Vienna Ab initio Simulation Package)                      ")
+       print("# [2] QE   (Quantum ESPRESSO)                                         ")
+       print("######################################################################")   
+       pacote_dft = input(" "); pacote_dft = int(pacote_dft)
+       print(" ")
+
+       if (pacote_dft == 1): DFT = '_VASP/' 
+       if (pacote_dft == 2): DFT = '_QE/'
+
+    if (DFT == '_VASP/'):
+       print("######################################################################")
+       print("## VASP (Vienna Ab initio Simulation Package) ===================== ##")
+       print("## Tested versions: 5.4.4, 6.2, 6.4.3 ============================= ##")
+       print("## ================================================================ ##")
+       print("# Basic files to execute the code: CONTCAR, KPOINTS, OUTCAR, PROCAR ##")
+       print("# For other features: DOSCAR, LOCPOT, WAVECAR or vasprun.xml        ##")
+       print("######################################################################")   
+       print(" ")
+
+    if (DFT == '_QE/'):
+       print("######################################################################")
+       print("## QE (Quantum ESPRESSO) >> Tested versions: 6.4.1 and 7.1 ======== ##")
+       print("## ================================================================ ##")
+       print("# Basic files to execute the code: scf.in, scf.out, nscf.in,        ##")
+       print("#                                  nscf.out, bands.in, bands.out    ##")
+       print("# For other features: projwfc.in, projwfc.out, 'filband',           ##")
+       print("#                     'filproj'.projwfc_up and 'filpdos'.pdos_atm   ##")
+       print("######################################################################")   
+       print(" ")
+       #---------------------
+       read_contribuicao = 0
+       read_projwfc_up = 0
+       read_proj_J = 0
+
+    #------------------------------------------------
+    # Checking for updates for VASProcar ------------
+    #------------------------------------------------
+    try:
+        url = f"https://pypi.org/pypi/{'vasprocar'}/json"
+        response = requests.get(url)
+        dados = response.json()
+        current_version = dados['info']['version']; current_version = str(current_version)
+        if (current_version != version):
+           print(" ")
+           print("--------------------------------------------------------------")
+           print("         !!! Your VASProcar version is out of date !!!        ")
+           print("--------------------------------------------------------------")
+           print("To update, close the VASProcar and enter into the terminal:   ")
+           print("              pip install --upgrade vasprocar                 ")
+           print("--------------------------------------------------------------")
+           print(" ")
+           print(" ")
+        ...
+    except Exception as e:
+        print("--------------------------------------------------------------")
+        print("   !!! Unable to verify the current version of VASProcar !!!  ")
+        print("--------------------------------------------------------------") 
+        print(" ")
+
+    if (len(inputs) == 0):
+       run = main_dir + '_settings.py'
+       exec(open(run).read())
+
+    if (len(inputs) > 0):
+       for inp in range(len(inputs)): 
+           #---------------------------------------------------------------------------
+           exec(open(dir_files + '/inputs/' + 'input.vasprocar.' + inputs[inp]).read())
+           #---------------------------------------------------------------------------
+           if (inputs[inp] == 'bands'):         opcao = -10
+           if (inputs[inp] == 'spin'):          opcao = -20
+           if (inputs[inp] == 'orbitals'):      opcao = -30
+           if (inputs[inp] == 'dos'):           opcao = -31
+           if (inputs[inp] == 'location'):      opcao = -32
+           if (inputs[inp] == 'locpot'):        opcao = -40
+           if (inputs[inp] == 'chgcar'):        opcao = -41
+           if (inputs[inp] == 'spin_video'):    opcao = -23
+           if (inputs[inp] == 'fermi_surface'): opcao = -11
+           #-----------------------------------------------
+           run = main_dir + '_settings.py'
+           exec(open(run).read())
+
+if __name__ == '__main__':
+    main()

{vasprocar-1.1.19.158 → vasprocar-1.1.19.161}/vasprocar/src/_settings.py

@@ -170,8 +170,9 @@ if (len(inputs) == 0 and DFT == '_VASP/'):
 
    if (opcao == 5 or opcao == -5):
       print("## ======================================================== ##")
-      print("## [51] Generate KPOINTS file (2D Plane or 3D Mesh in ZB)   ##")
-      print("## [52] POSCAR - Ion substitution in the lattice            ##")
+      # print("## [50] POSCAR: Convert ion coord. (Cartesian <> Direct)    ##")
+      print("## [51] POSCAR: Ion substitution in the lattice             ##")
+      print("## [52] Generate KPOINTS file (2D Plane or 3D Mesh in ZB)   ##")
       print("## [53] Combining/Merging different POTCAR files            ##")
       print("## [54] Tip: Using Multiple PROCAR Files                    ##")
       print("## [55] Check and fix VASP output files                     ##")
@@ -240,7 +241,7 @@ shutil.copyfile(source, destination)
 # Getting information from CONTCAR/OUTCAR/PROCAR files: ----------------
 # ----------------------------------------------------------------------
 
-if (opcao > -100 and opcao < 100 and opcao != 41 and opcao != -41 and opcao != 51 and opcao != -51 and opcao != 52 and opcao != -52 and opcao != 53 and opcao != -53 and opcao != 6 and opcao != -6):
+if (opcao > -100 and opcao < 100 and opcao != 41 and opcao != -41 and opcao != 50 and opcao != 51 and opcao != -51 and opcao != 52 and opcao != -52 and opcao != 53 and opcao != -53 and opcao != 6 and opcao != -6):
    execute_python_file(filename = DFT + '_info_b.py')
 
    print("#######################################################################")
@@ -365,11 +366,11 @@ if (opcao == 43 or opcao == -43):
 # if (opcao == 44 or opcao == -44):
 #    execute_python_file(filename = DFT + 'wave_function.py')
 
-if (opcao == 51 or opcao == -51):
-   execute_python_file(filename = DFT + 'kpoints_2D_3D.py')
+if (opcao == 52 or opcao == -50):
+   execute_python_file(filename = DFT + 'poscar_converter_coord.py')
 
-if (opcao == 52 or opcao == -52):
-   execute_python_file(filename = DFT + 'poscar_replace.py')
+if (opcao == 51 or opcao == -52):
+   execute_python_file(filename = DFT + 'kpoints_2D_3D.py')
 
 if (opcao == 53 or opcao == -53):
    execute_python_file(filename = DFT + 'postar_combination.py')

{vasprocar-1.1.19.158 → vasprocar-1.1.19.161}/vasprocar.egg-info/PKG-INFO

@@ -1,9 +1,7 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.158
+Version: 1.1.19.161
 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.
-Home-page: https://doi.org/10.5281/zenodo.6343960
-Download-URL: https://doi.org/10.5281/zenodo.6343960
 Author: Augusto de Lelis Araujo and Renan da Paixao Maciel
 Author-email: augusto-lelis@outlook.com, renan.maciel@physics.uu.se
 License: GNU GPLv3

vasprocar-1.1.19.161/vasprocar.egg-info/SOURCES.txt

@@ -0,0 +1,32 @@
+LICENSE.txt
+README.md
+setup.cfg
+setup.py
+vasprocar/__init__.py
+vasprocar/__main__.py
+vasprocar.egg-info/PKG-INFO
+vasprocar.egg-info/SOURCES.txt
+vasprocar.egg-info/dependency_links.txt
+vasprocar.egg-info/entry_points.txt
+vasprocar.egg-info/requires.txt
+vasprocar.egg-info/top_level.txt
+vasprocar/src/_dft.py
+vasprocar/src/_dft2kp.py
+vasprocar/src/_loop.py
+vasprocar/src/_settings.py
+vasprocar/src/_update.py
+vasprocar/src/bandas_2D.py
+vasprocar/src/bandas_3D.py
+vasprocar/src/bandas_4D.py
+vasprocar/src/correction_file.py
+vasprocar/src/fermi_surface.py
+vasprocar/src/level_countour.py
+vasprocar/src/orbital_texture.py
+vasprocar/src/orbital_texture_vector.py
+vasprocar/src/projecao_localizacao.py
+vasprocar/src/projecao_orbitais.py
+vasprocar/src/projecao_psi.py
+vasprocar/src/projecao_spin.py
+vasprocar/src/spin_texture.py
+vasprocar/src/spin_texture_contour.py
+vasprocar/src/spin_texture_contour_video.py

vasprocar-1.1.19.161/vasprocar.egg-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+vasprocar = vasprocar.__main__:main

vasprocar-1.1.19.158/vasprocar/__main__.py

@@ -1,153 +0,0 @@
-# VASProcar Copyright (C) 2023
-# GNU GPL-3.0 license
-
-import os
-import sys
-import shutil
-import requests
-
-#----------------
-main_dir = 'src/'
-dir_files = os.getcwd()
-os.chdir(os.path.dirname(os.path.realpath(__file__)))
-dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
-print(f'{dir_vasprocar}')
-#------------------------
-
-version = '1.1.19.158'
-VASProcar_name = 'VASProcar version ' + version
-
-url_1 = 'https://pypi.org/project/vasprocar'
-url_2 = 'https://doi.org/10.5281/zenodo.6343960'
-url_3 = 'https://github.com/Augusto-de-Lelis-Araujo/VASProcar-Python-tools-VASP'
-
-print(" ")
-print("######################################################################")
-print(f'# {VASProcar_name} Copyright (C) 2023')
-print(f'# GNU GPL-3.0 license')
-print("# ====================================================================")
-print(f'# {url_1} ')
-print(f'# {url_2} ')
-print(f'# {url_3} ')
-print("######################################################################")
-print("# Authors:                                                            ")
-print("# ====================================================================")
-print("# Augusto de Lelis Araujo                                             ")
-print("# [2022-2024] CNPEM|Ilum|LNNano (Campinas-SP/Brazil),                 ")
-print("# [2007-2022] Federal University of Uberlandia (Uberlândia-MG/Brazil) ")
-print("# e-mail: augusto-lelis@outlook.com                                   ")
-print("# ====================================================================")
-print("# Renan da Paixao Maciel                                              ")
-print("# [2020-2024] Uppsala University (Uppsala/Sweden),                    ")
-print("# [2014-2020] Federal University of Uberlandia (Uberlândia-MG/Brazil) ")
-# print("# e-mail: renan.maciel@physics.uu.se                                  ")
-print("######################################################################")
-
-print("                                                         ")
-print(" _    _____   _____ ____  ____  ____  _________    ____  ")
-print("| |  / /   | / ___// __ \/ __ \/ __ \/ ____/   |  / __ \ ")
-print("| | / / /| | \__ \/ /_/ / /_/ / / / / /   / /| | / /_/ / ")
-print("| |/ / ___ |___/ / ____/ _, _/ /_/ / /___/ ___ |/ _, _/  ")
-print("|___/_/  |_/____/_/   /_/ |_|\____/\____/_/  |_/_/ |_|   ")
-print(f'                                                      v{version}')
-print("                                                         ")
-
-#------------------------------------------------------------------------------
-# Adding the contribution of all orbitals to the Spin components (Sx|Sy|Sz) ---
-#------------------------------------------------------------------------------
-Orb_spin = [1]*16
-
-#----------------------------------------------------
-# code execution ------------------------------------
-#----------------------------------------------------
-
-run = main_dir + '_dft.py'
-exec(open(run).read())
-
-run = main_dir + 'inputs/' + 'inputs.py'
-exec(open(run).read())
-
-if (len(inputs) == 0 and DFT == '_?/'):
-
-   print("######################################################################")
-   print("# Which package was used for the DFT calculations? ===================")
-   print("# [1] VASP (Vienna Ab initio Simulation Package)                      ")
-   print("# [2] QE   (Quantum ESPRESSO)                                         ")
-   print("######################################################################")   
-   pacote_dft = input(" "); pacote_dft = int(pacote_dft)
-   print(" ")
-
-   if (pacote_dft == 1): DFT = '_VASP/' 
-   if (pacote_dft == 2): DFT = '_QE/'
-
-if (DFT == '_VASP/'):
-   print("######################################################################")
-   print("## VASP (Vienna Ab initio Simulation Package) ===================== ##")
-   print("## Tested versions: 5.4.4, 6.2, 6.4.3 ============================= ##")
-   print("## ================================================================ ##")
-   print("# Basic files to execute the code: CONTCAR, KPOINTS, OUTCAR, PROCAR ##")
-   print("# For other features: DOSCAR, LOCPOT, WAVECAR or vasprun.xml        ##")
-   print("######################################################################")   
-   print(" ")
-
-if (DFT == '_QE/'):
-   print("######################################################################")
-   print("## QE (Quantum ESPRESSO) >> Tested versions: 6.4.1 and 7.1 ======== ##")
-   print("## ================================================================ ##")
-   print("# Basic files to execute the code: scf.in, scf.out, nscf.in,        ##")
-   print("#                                  nscf.out, bands.in, bands.out    ##")
-   print("# For other features: projwfc.in, projwfc.out, 'filband',           ##")
-   print("#                     'filproj'.projwfc_up and 'filpdos'.pdos_atm   ##")
-   print("######################################################################")   
-   print(" ")
-   #---------------------
-   read_contribuicao = 0
-   read_projwfc_up = 0
-   read_proj_J = 0
-
-#------------------------------------------------
-# Checking for updates for VASProcar ------------
-#------------------------------------------------
-try:
-    url = f"https://pypi.org/pypi/{'vasprocar'}/json"
-    response = requests.get(url)
-    dados = response.json()
-    current_version = dados['info']['version']; current_version = str(current_version)
-    if (current_version != version):
-       print(" ")
-       print("--------------------------------------------------------------")
-       print("         !!! Your VASProcar version is out of date !!!        ")
-       print("--------------------------------------------------------------")
-       print("To update, close the VASProcar and enter into the terminal:   ")
-       print("              pip install --upgrade vasprocar                 ")
-       print("--------------------------------------------------------------")
-       print(" ")
-       print(" ")
-    ...
-except Exception as e:
-    print("--------------------------------------------------------------")
-    print("   !!! Unable to verify the current version of VASProcar !!!  ")
-    print("--------------------------------------------------------------") 
-    print(" ")
-
-if (len(inputs) == 0):
-   run = main_dir + '_settings.py'
-   exec(open(run).read())
-
-if (len(inputs) > 0):
-   for inp in range(len(inputs)): 
-       #---------------------------------------------------------------------------
-       exec(open(dir_files + '/inputs/' + 'input.vasprocar.' + inputs[inp]).read())
-       #---------------------------------------------------------------------------
-       if (inputs[inp] == 'bands'):         opcao = -10
-       if (inputs[inp] == 'spin'):          opcao = -20
-       if (inputs[inp] == 'orbitals'):      opcao = -30
-       if (inputs[inp] == 'dos'):           opcao = -31
-       if (inputs[inp] == 'location'):      opcao = -32
-       if (inputs[inp] == 'locpot'):        opcao = -40
-       if (inputs[inp] == 'chgcar'):        opcao = -41
-       if (inputs[inp] == 'spin_video'):    opcao = -23
-       if (inputs[inp] == 'fermi_surface'): opcao = -11
-       #-----------------------------------------------
-       run = main_dir + '_settings.py'
-       exec(open(run).read())