qcPy documentation

Welcome! This is the documentation for qcPy.

qcPy is a framework for conveniently handling quantum-chemical calculations and the post-processing of the acquired data.

Features

A list of features, not all implemented yet but aimed at for the first public release (qcpy 0.1):

• …

And to make it even more convenient for users and future-proof:

• Open source project written in Python (>= 3.5)

• Extensive user and API documentation

Warning

qcPy is currently under active development and still considered in Alpha development state. Therefore, expect frequent changes in features and public APIs that may break your own code. Nevertheless, feedback as well as feature requests are highly welcome.

Where to start

Users new to qcPy should probably start at the beginning, those familiar with its underlying concepts an planning to help in further developing may jump straight to the section explaining how to contribute to the development of qcPy.

The API documentation is the definite source of information for developers, besides having a look at the source code.

Contents:

• Target audience
  • Quantum chemists aiming at reproducibility
  • Motivation and general ideas
• Concepts
  • Dataset
  • Metadata
  • History
  • Representations
  • Annotations
  • Reports
  • Tasks
• Developer documentation
  • Virtual environment
  • Autoincrementing version numbers
  • Directory layout
  • Docstring format
  • Unittests and test driven development
• API documentation
  • Module contents

Indices and tables

• Index

• Module Index

• Search Page

A note on the logo

Quantum chemistry is often about calculating atomic and molecular orbitals, and it may involve conjugated systems. The logo shows a snake (obviously a python) in shape of a benzene ring, and with three “orbitals” on three of the edges of the hexagon. The copyright of the logo belongs to J. Popp.