chilli-py 0.1.0b1

A pure Python GTO SCF code.

Chilli.py [chilli_py]

Prolog

Chilli [br. english]

This is a pure Python self-consistent field (SCF) code utilizing
Gaussian-type orbitals (GTOs).
Thus you will find only source code written
in this package in Python and no other language.
The main focus of this package is readability.
Given the fact that it is written in Python,
the package does not aim to compete with
other packages optimized for fast production
calculations.

Documentation

Please see the Chilli documentation for a detailed introduction.

Installation

You can install chilli_py by typing the following
command in your bash.

pip3 install -e .

Package self-contained test

Add a pytest in your commit message.
This will trigger the CI/CD pipeline.
In the the online history you can find your CI job.
Or you can run the tests locally typing the following commands:

cd chilli_py/tests 
python3 -m pytest tests.py 

Philosophy

• Pure Python and only few (stable) package dependencies
  • core: numpy, scipy, packages from the Python standard library
  • addons: basis_set_exchange, pyscf
• Readability before speed-ups

Authors

• Sebastian Schwalbe (SS, [e-mail], main developer)
• Kai Trepte (KT, [e-mail], main tester)
• Wanja Timm Schulze (WS, [e-mail], main user)