VASPy

What is this?

This is VASP pre- and post-processing scripts by python. Translated from scRipt4VASP written by Ryuichi Arafune.

Requirement

Python3
NumPy, Scipy (Newer version is better)
matplotlib (optional, for drawing)

Installation

In this directory type following command:
- All users (require admin)
$ python setup.py install

- Personal
$ python setup.py install --user

Use scripts

Add directory which contains scripts to your PATH.
The default directory is:
- Linux
All user: /usr/local/bin
Personal: ~/.local/bin

- Windows
All user: [PythonDirectory]\Scripts
Personal(Vista and later): C:\Users\[YourName]\AppData\Roaming\Python\Scripts
Personal(XP): C:\Documents and Settings\[YourName]\Application Data\Python\[PythonXY]\Scripts

[PythonDirectory] is the directory of python.exe; Default is C:\[PythonXY]
[PythonXY] varies with python version.

Uninstall

With pip:
If you have installed pip package to your python,
$ pip uninstall vaspy

Without pip:
Use rmvaspy.py and log file (install-vaspy.txt by default) in this directory.
$ python rmvaspy.py install-vaspy.txt

Note

wavecar.py file uses a global variable PARALLEL for treating Gamma-only wavecar correctly. The file size of WAVECAR generated bygamma-only version vasp is half than usual. This means that the grid size along an axis is half than usual. The axis for the half grid number is not fixed, but depends on the VASP, more stricktly depends on whether the parallel calculation. Unfortunately, the axis cannot be identified from WAVECAR file. If you use parallel version VASP, switch this variable to True. If you are not sure which version you use, check OUTCAR:

'use serial FFT for wavefunctions x direction half grid'

If you find the above line in the OUTCAR ('x' is important), your VASP is not paralell vasp. Set False.