Metadata-Version: 2.1
Name: chilli-py
Version: 0.1.0b1
Summary: A pure Python GTO SCF code.
Home-page: https://gitlab.com/nextdft/chilli_py
Author: Sebastian Schwalbe
Author-email: theonov13@gmail.com
License: APACHE2.0
Description: # Chilli.py [chilli_py]
        [![license](https://img.shields.io/badge/license-APACHE2-green)](https://gitlab.com/theonov13/chilli/-/blob/main/LICENSE)
        [![language](https://img.shields.io/badge/language-Python3-blue)](https://www.python.org/)
        [![version](https://img.shields.io/badge/version-orc--valley%20v.0.1.0--beta1-green)](https://gitlab.com/esp42/chilli/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](https://esp42.gitlab.io/chilli/chilli_py/) for a detailed introduction.
        
        # Installation 
        
        You can install `chilli_py` by typing the following     
        command in your bash. 
        
        ```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:
        ```bash 
        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, theonov13@gmail.com, main developer) 
        - Kai Trepte (KT, kai.trepte1987@gmail.com, main tester) 
        - Wanja Timm Schulze (WS, wangenau@protonmail.com, main user) 
        
Platform: UNKNOWN
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: addons
