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A pure Python library designed to make it easy and quick to manipulate VASP files

Project description

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Introduction

VASPy is a pure Python library designed to make it easy and quick to manipulate VASP files.

You can use VASPy to manipulate VASP files in command lins or write your own python scripts to process VASP files and visualize VASP data.

In /scripts , there are some scripts written by me for daily use.

Installation

  1. Via pip(recommend):

    pip install vaspy
    
  2. Via easy_install:

    easy_install vaspy
    
  3. From source:

    python setup.py install
    

If you want to use mayavi to visualize VASP data, it is recommened to install Canopy environment on your device instead of installing it manually.

After installing canopy, you can set corresponding aliases, for example:

alias canopy='/Users/<yourname>/Library/Enthought/Canopy/edm/envs/User/bin/python'
alias canopy-pip='/Users/zjshao/Library/Enthought/Canopy/edm/envs/User/bin/pip'
alias canopy-ipython='/Users/<yourname>/Library/Enthought/Canopy/edm/envs/User/bin/ipython'
alias canopy-jupyter='/Users/<yourname>/Library/Enthought/Canopy/edm/envs/User/bin/jupyter'

Then you can install VASPy to canopy:

canopy-pip install vaspy

Project details


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Files for vaspy, version 0.8.12
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Filename, size vaspy-0.8.12-py2.py3-none-any.whl (2.5 MB) File type Wheel Python version 3.5 Upload date Hashes View
Filename, size vaspy-0.8.12.tar.gz (5.2 MB) File type Source Python version None Upload date Hashes View

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