pymodia 0.5.2

A Python package for constructing clear, educational molecular orbital diagrams from qualitative models or minimal-basis electronic structure calculations.

PyMODIA

Purpose

PyMoDia is a python package designed for making SVG images of molecular orbital diagrams based on atomic orbital energies, molecular orbital energies and orbital coefficients. These energies and coefficients can either be obtained by using electronic structure calculation or be assumed to giving rise to qualitative diagrams.

This package makes use of the drawsvg package to produce the SVG images. SVG images are vector based meaning that they are great for digital purposes.

Documentation

PyMoDia comes with detailed documentation and examples, which can be found at https://ifilot.github.io/pymodia/.

Installation

PyMODIA is best used in its own environment which can be created and activated via

python3 -m venv .venv
source .venv/bin/activate

Install PyMoDia via

pip install -e .

The -e directive ensures that if you make changes to the PyMODIA sources, they will be automatically propagated to the environment.

Besides, numpy and drawsvg as the core dependencies, we recommend also installing pyqint and pydft to run the majority of the examples.

pip install pyqint pydft

Gallery