Getting started¶
DFT Tools package is written in python. To be able to use it you have to download and install it locally.
Installing¶
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 setup.py:
$ python setup.py install
$ python setup.py 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
Using¶
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