wsunccake / vtool

some VASP CLI tool

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Installation:

The package is installed by distutils:

  ie.
  python setup.py install                         # default
  python setup.py install --prefix=PREFIX_PATH    # package installed PREFIX_PATH


Setup:

PATH and PYTHONPATH is setup, when package installed PREFIX_PATH

  ie.
  # for sh/bash
  export PATH=PREFIX_PATH/bin:$PATH
  export PYTHONPATH=PREFIX_PATH/lib/python2.6/site-packages
  # for csh/tcsh
  set path=(PREFIX_PATH/bin $PATH)
  setenv PYTHONPATH PREFIX_PATH/lib/python2.6/site-packages


Command:

The some commands are supported convert between VASP POSCAR and gaussian input.

v2g.py is converted tool, supports VASP input (POSCAR) to tranform to Gaussian input (.gjf or.com).
Usage: v2g -i POSCAR -o xxx.gjf
-h : help
-i : input file, ie POSCAR
-o : output file, ie xxx.gjf, xxx.com

  ie.
  v2g -i POSCAR

g2v.py is converted tool, supports Gaussian input (.gjf or.com) to tranform to the VASP input (POSCAR).
Usage: g2v -i xxx.gjf [-o POSCAR]
-h : help
-i : input file, ie xxx.gjf, xxx.com
-o : output file, ie POSCAR

  ie.
  g2v -i xxx.gjf

vscan.py is a tool to generate many image for VASP scan job. It needs POSCAR to be input and supports linear, angle and dihedral angle scan function.
Usage: vscan.py

  ie.
  vascn.py

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some VASP CLI tool


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