VASProcar v1.1.19.13 - Python tools for DFT calculations

VASProcar Copyright (C) 2023 - Licença GNU GPL-3.0

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VASProcar is an open-source package written in the Python 3 programming language, aimed at providing an intuitive tool for post-processing the output files produced by the DFT codes VASP or Quantum ESPRESSO (QE) through an interactive user interface.

VASProcar extracts information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG, and vasprun.xml) or from Quantum ESPRESSO output files (scf.in, scf.out, nscf.in, nscf.out, bands.in, bands.out, bands.gnu, projwfc.in, projwfc.out, filband, filproj.projwfc_up, and filpdos.pdos_atm#_wfc).

Please use the following DOI (10.5281/zenodo.6343960) to cite the use of this code in publications.

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Repositórios:

ZENODO: https://doi.org/10.5281/zenodo.6343960

GitHub: https://github.com/Augusto-de-Lelis-Araujo/VASProcar-Python-tools-VASP

PyPi: https://pypi.org/project/vasprocar

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# Instalação

-Requisitos

* Numpy
* Scipy
* Matplotlib
* Enredo
* Moviepy
 * Kaleido

- Usando Pip:

pip instalar vasprocar

- Instalação manual: (descompacte o arquivo VASProcar_v1.1.19.13.zip)

  python manual_installation.py

- Run Code: (no diretório que contém os arquivos de saída VASP ou QE)

  python -m vasprocar

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Para mais informações/dúvidas envie um e-mail para: augusto-lelis@outlook.com