Getting Started with QCflow
=============================

Welcome to the QCflow documentation!

.. image:: https://github.com/matta-research-group/QCflow/blob/qcflow-0.3/QCflow_logo_narrow.jpg?raw=true
    :alt: QCflow Logo
    :width: 200px


Installation
------------

To install QCflow, you can use `conda`. Run the following commands in your terminal:

.. code-block:: bash

    git clone https://github.com/matta-research-group/QCflow.git
    cd QCflow
    # install requirements into new environment
    conda env create -f QCflow.yml
    conda activate QCflow
    # install the QCflow package
    pip install .
    conda update psi4

Basic Usage
-----------

Example usage can be found in our notebooks and python script `examples <https://github.com/matta-research-group/QCflow/tree/qcflow-0.3/Examples>`_.

Contributing
------------

We welcome contributions from the community. To submit your feature to be incorporated to the main branch, you should submit a Pull Request. The repository maintainers will review your pull request before accepting your changes.

Support
-------

If you encounter any issues or have any questions, please open an issue on our `GitHub repository <https://github.com/matta-research-group/QCflow/issues>`_.

License
-------

QCflow is licensed under the `MIT License <https://github.com/matta-research-group/QCflow/blob/qcflow-0.3/LICENSE>`_.

Developers
----------

Tristan Stephens-Jones and Micaela Matta within the `Matta Research Group <https://www.mattaresearch.com/>`_ at King's College London.