Instructions

To install PCC-FECalc from source, clone the repository and install the package in editable mode:

git clone https://github.com/arminshzd/PCC-FECalc.git
cd PCC-FECalc
pip install -e .

After installing the repository, add AmberTools and libgfortran5 to enable the sqm program:

conda install -c conda-forge ambertools libgfortran5

Note: PyMOL is required but not installed automatically because no pip wheel is available. Install PyMOL separately from pymol.org or build from the open-source GitHub repository. There's also a conda package package available:

bash conda install -c conda-forge pymol-open-source

Ensure the pymol executable is on your PATH.