SPyCCI User Guide
Version: 0.0.1
This is the user guide for the Simple Python Computational Chemistry Interface (SPyCCI) Python pakage. The philosophy of this software package is that of providing the user with a simple unified interface to run computational chemistry calculations across multiple computational chemistry software backends. SPyCCI is more than a simple automation tool for the computational chemistry practitioner but rather a package aspiring to be a universal interface for routine calculations, high-trhoghput screenings, property calculations and methods benchmarking. SPyCCI not only gives to the user a convenient interface for using computational chemistry softwares but also provides the user with automated functions and workflow to manipulate molecules and compute properties and observables.
Getting started 💡
A quick tour covering the library installation and some basic operation.
User guide 📑
A general “hands-on” description of the features available in the library.
API reference 🔎
A detailed collection of all the objects and features implemented in the library
Contributor’s guide 🖥️
A short guide for all the developers that want to contribute to the library