Installation

Installation Guide for Fanpy

Creating and Configuring a Conda Environment for Fanpy

We recommend using the Anaconda Package Manager in its Miniconda version. Miniconda is a minimal installation of Anaconda, which helps maintain a healthy environment and avoid unexpected conflicts between packages. Detailed instructions for installing Miniconda on Linux can be found in the Miniconda Documentation.

# [OPTIONAL]: Download and install Miniconda on Linux OS
wget -c https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
chmod +x Miniconda3-latest-Linux-x86_64.sh
./Miniconda3-latest-Linux-x86_64.sh
conda activate

After installing Miniconda, create a Conda environment to house the Fanpy installation. This environment isolates all required packages for Fanpy, reducing the risk of conflicts with other packages and installations on the same system.

# Create and initialize a Conda environment for Fanpy
conda create -n fanpy python=3.9
conda activate fanpy

# Install packages needed for Fanpy
conda install numpy scipy cython pandas cma

# [OPTIONAL]: Install PySCF as an interface to Fanpy
conda install pyscf

Installing Fanpy

To organize manually installed packages within your Conda environment, we recommend creating dedicated folders. Below is an example workflow:

# Create a folder for packages in the Fanpy environment
mkdir -p conda-envs/fanpy/
cd conda-envs/fanpy/

# Clone the Fanpy repository
git clone https://github.com/mqcomplab/Fanpy.git

# Install Fanpy
cd Fanpy/
python3 -m pip install .