Installation

CCpy is currently run and tested on Linux and Mac OS devices. Linux users (including WSL users) can choose to install a pre-compiled version of CCpy from the PyPI server (simplest option) or download the source code and install it manually. For now, Mac OS users must download and install the source code (wheels for Mac OS will be uploaded to PyPI in the near future).

Installing from PyPI

For Linux machines, the latest version of CCpy available on PyPI is obtained by running

pip install coupled-cluster-py

Installing via Source Code

Clone the CCpy repository and enter the ccpy directory:

git clone https://piecuch-group/ccpy.git
cd ccpy

We recommend creating a new environment for CCpy by running the following command

conda create --name=ccpy_env python=3.12

and installing all of the dependencies listed in requirements-dev.txt via

pip install -r requirements-dev.txt

Additionally, it is useful to install cmake and pkgconfig specific to your Conda environment by running

conda install pkgconfig cmake

Then, you can install CCpy using

pip install --no-build-isolation --verbose --editable .

The Meson backend will automatically locate the needed libraries with the help of pkgconfig. If you are having issues finding openblas, make sure that the environment variable PKG_CONFIG_PATH points to the directory that includes the openblas.pc file. This should be located within openblas/lib, or something similar. After installing in editable mode (via --editable), the package will automatically update with any changes you make without additional installation steps.