utf / bapt

Band alignment plotting tool

README

Introduction

Bapt is a tool for generating publication-ready band alignment plots.

Usage

Bapt can be used via the command-line or python api. For the full documentation of the command-line flags, please use the built-in help:

bapt -h

The bapt command-line can be controlled through command-line flags or a settings file. The settings file provides considerably more flexibility for things like custom gradients and fading effects.

A basic usage of the command-line interface:

bapt --name "ZnO,MOF-5,HKUST-1,ZIF-8" --ip 7.7,7.3,6.0,6.4 --ea 4.4,2.7,5.1,1.9

produces a plot that is ready to go into any publication:

A more advanced plot, generated using the examples/gradients.yaml config file, allows for additional effects:

bapt --filename examples/gradients.yaml

In the alternative case of the relative alignment of bands, without vacuum alignment, one can specify the band gap values --band-gap alongside the valence band offsets --vbo, or equivalently the conduction band offsets --cbo:

bapt -n ZnO,MOF-5,COF-1M --band-gap 1.774,1.366,1.6 --cbo 0.247,-0.4

The band offset approach can also be controlled through a yaml config file. For an example, see examples/offset.yml.

Requirements

Bapt is currently compatible with Python 2.7 and Python 3.4. Matplotlib is required for plotting and PyYAML is needed for config files.

Bapt uses Pip and setuptools for installation. You probably already have this; if not, your GNU/Linux package manager will be able to oblige with a package named something like python-setuptools. On Max OSX the Python distributed with Homebrew includes setuptools and Pip.

Installation

Bapt is available on PyPI making installation easy:

pip install --user bapt

Or:

pip3 install --user bapt

To install the python 3 version.

Contributors

bapt was developed by Alex Ganose.

Other contributions are provided by:

• Seán Kavanagh through the research groups of David Scanlon at University College London and Aron Walsh at Imperial College London.

License

Bapt is made available under the MIT License.