Getting started

DFT Tools package is written in python. To be able to use it you have to download and install it locally.


The easiest way to install DFT Tools is to use pip:

$ pip install dfttools

For a local user it can be done with a --user option:

$ pip install dfttools --user

You may also download the package and use the bundled

$ python install
$ python install --user

The package explicitly requires numpy and numericalunits which will be automatically installed if not yet present in your system. Also, it is recommended to install matplotlib and svgwrite for data visualisation and scipy to be able to use some other functions. All packages are available through pip:

$ pip install matplotlib
$ pip install svgwrite
$ pip install scipy


Once installed you may start using it by importing the package in your python script:

import dfttools

or just using one of the pre-set scripts:

$ dft-plot-bands my_dft_output_file