Getting Started with QCflow

Welcome to the QCflow documentation!

Installation

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

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.

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.

License

QCflow is licensed under the MIT License.

Developers

Tristan Stephens-Jones and Micaela Matta within the Matta Research Group at King’s College London.