Installation

Conda users, please make sure to conda install pip before running any pip installation if you want to install qcsys into your conda environment.

qcsys may soon be published on PyPI. Once it is, simply run the following code to install the package:

pip install qcsys

If you also want to download the dependencies needed to run optional tutorials, please use pip install qcsys[dev,docs] or pip install 'qcsys[dev,docs]' (for zsh users).

To check if the installation was successful, run:

>>> import qcsys

Building from source

To build qcsys from source, pip install using:

git clone https://github.com/EQuS/qcsys.git
cd qcsys
pip install --upgrade .

If you also want to download the dependencies needed to run optional tutorials, please use pip install --upgrade .[dev,docs] or pip install --upgrade '.[dev,docs]' (for zsh users).

Installation for Devs

If you intend to contribute to this project, please install qcsys in editable mode as follows:

git clone https://github.com/EQuS/qcsys.git
cd qcsys
pip install -e .[dev,docs]

Please use pip install -e '.[dev,docs]' if you are a zsh user.