Qode is a python-based library for experimental quantum chemistry code.

Qode is organized into modules that . . .

Features

• think
• of some good
• things to put here

Some small examples here.

After cloning, point your browser to the file docs/html/index.html (also hosted on ReadTheDocs). See also the docs/samples/ directory.

Cloning this repo and making sure the Qode/ project directory is in your Python search path.

Numpy and you might need to install an integrals engine unless you want to read all your integrals from disk.

There are hooks for using Psi4 as an integrals engine in a conda environment. conda create --name Psi4 psi4 -c psi4; conda activate Psi4

Some C code is dynamically compiled to shared library files and linked against, so you will need a C compile available for this. gcc is a good choice.

So far this has only been tested for python>=3.7 on *nix systems (specifically Linux/Mac).

Email tonydutoi@gmail.com, and I'll do what I can.

In the tests/ directories there will eventually be some basic tests to ensure the code is installed and working in your environment, each with some in-place instructions on what is being tested.

Just get in touch with your idea for improvement and we'll discuss.

• This list
• is on
• the to-do list.

© Copyright 2012-2023 Anthony D. Dutoi (tonydutoi@gmail.com), Yuhong Liu, Boris Daniel Gutiérrez-Cortés, Marco Bauer

© Copyright 2023 Anthony D. Dutoi
  This documentation and its components (text, images, and code) are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License .