vasprocar 1.1.19.165__tar.gz → 1.1.19.167__tar.gz

vasprocar-1.1.19.167/PKG-INFO

@@ -0,0 +1,17 @@
+Metadata-Version: 2.1
+Name: vasprocar
+Version: 1.1.19.167
+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
+License-File: LICENSE.txt
+Requires-Dist: numpy>=1.24.1
+Requires-Dist: scipy>=1.10.0
+Requires-Dist: matplotlib>=3.7.0
+Requires-Dist: plotly>=5.13.0
+Requires-Dist: moviepy>=1.0.2
+Requires-Dist: kaleido>=0.2.1
+Requires-Dist: requests>=2.31.0

vasprocar-1.1.19.167/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+

{vasprocar-1.1.19.165 → vasprocar-1.1.19.167}/setup.py

@@ -1,18 +1,18 @@
 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 = "1.1.19.165",
-    packages=['vasprocar', 'vasprocar.src'],
-    include_package_data=True,
-    entry_points={'console_scripts': ['vasprocar = vasprocar.__main__:main']},
+    version = "1.1.19.167",
+    entry_points={'console_scripts': ['vasprocar = vasprocar: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',
@@ -21,9 +21,10 @@ setup(
                       'moviepy>=1.0.2',
                       'kaleido>=0.2.1',
                       'requests>=2.31.0'],
-    package_data={'samba_ilum': ['*.dat', '*.png', '*.jpg', '*']},
+    package_data={"": ['*.dat', '*.png', '*.jpg', '*']},
 )
 
+
 # python3 -m pip install --upgrade twine
 # python setup.py sdist
 # python -m twine upload dist/*

vasprocar-1.1.19.167/vasprocar/__main__.py

@@ -0,0 +1,153 @@
+# 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 = '1.1.19.167'
+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())

{vasprocar-1.1.19.165 → vasprocar-1.1.19.167}/vasprocar/src/_settings.py

@@ -170,9 +170,8 @@ if (len(inputs) == 0 and DFT == '_VASP/'):
 
    if (opcao == 5 or opcao == -5):
       print("## ======================================================== ##")
-      # 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("## [51] Generate KPOINTS file (2D Plane or 3D Mesh in ZB)   ##")
+      print("## [52] POSCAR - Ion substitution in the lattice            ##")
       print("## [53] Combining/Merging different POTCAR files            ##")
       print("## [54] Tip: Using Multiple PROCAR Files                    ##")
       print("## [55] Check and fix VASP output files                     ##")
@@ -241,7 +240,7 @@ 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 != 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):
+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):
    execute_python_file(filename = DFT + '_info_b.py')
 
    print("#######################################################################")
@@ -366,12 +365,12 @@ if (opcao == 43 or opcao == -43):
 # if (opcao == 44 or opcao == -44):
 #    execute_python_file(filename = DFT + 'wave_function.py')
 
-if (opcao == 52 or opcao == -50):
-   execute_python_file(filename = DFT + 'poscar_converter_coord.py')
-
-if (opcao == 51 or opcao == -52):
+if (opcao == 51 or opcao == -51):
    execute_python_file(filename = DFT + 'kpoints_2D_3D.py')
 
+if (opcao == 52 or opcao == -52):
+   execute_python_file(filename = DFT + 'poscar_replace.py')
+
 if (opcao == 53 or opcao == -53):
    execute_python_file(filename = DFT + 'postar_combination.py')
 

vasprocar-1.1.19.167/vasprocar/src/etc/codes_append/CONTCAR.vasp

@@ -0,0 +1,164 @@
+SAMBA Cr_S_Br_Cr_S_Br+B_N_C 60 96 | mism
+   1.00000000000000
+   -14.2848791339220007   -3.9742969419600001    0.0000000000000000
+     9.4427924565130006   -3.2698878045819999    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   36.7872736853993203
+   Cr   S    Br   Cr   S    Br   B    N    C
+    10    10    10    10    10    10    16    16    64
+Direct
+  0.7216418491804446  0.7802683482026536  0.2516312833563739
+  0.8780309470996506  0.5454705386439342  0.2511596859072942
+  0.1111380607560886  0.4413657730432700  0.2513060512004112
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+  0.0951535901644982  0.8972029098112618  0.2882517248411755
+  0.3128666673711351  0.6941493382816437  0.2936876842174231
+  0.4985661142645004  0.4974040864765907  0.2870271532003814
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+  0.1026994711430902  0.9049883751625564  0.2040932664389696
+  0.3039545381493547  0.7203274849387065  0.2008364608629013
+  0.4995099832483352  0.5007117490930835  0.2047376189209838
+  0.6973925480312552  0.2808085654332395  0.2002427508940794
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vasprocar-1.1.19.167/vasprocar/src/etc/codes_append/CONTCAR_Cartesian.vasp

@@ -0,0 +1,164 @@
+SAMBA Cr_S_Br_Cr_S_Br+B_N_C 60 96 | mismatch_areas_12_21 = 0.3236_-0.3225 | var_areas = 0.2021_-0.1211 | var_vectors = 1.153_-1.2897_-1.1965_1.2604 | mismatch_angles_12_21 = -0.1423_0.1425| var_angles = -0.096_0.0464 | rotation_angle = 102.3429 | MSCell_1 = -1_4_-1_-1 | MSCell_2 = -3_-4_0_0 | MDeform_1 = 1.050867865_0.069769683_-0.029541886_0.951556296 | MDeform_2 = 0.950099808_-0.069544642_0.029446599_1.049091049 | MSTrain_1 = 0.052597996_0.022603975_0.022603975_-0.044836403 | MSTrain_2 = -0.048221627_-0.017591093_-0.017591093_0.052714243 | Shift_plane = 0.6666666666666666_0.8333333333333334 | none BNC2+C2_c8b5dd1e203c4310+0002 Cr2S2Br2Cr2S2Br2+BNC4_6150655c5bdde5ad+0004
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