Installation

This page provides instructions for installing MolGrid and its dependencies.

Prerequisites

Before installing MolGrid, you should have the following software installed:

  • Python 3.7 or later

  • NumPy

  • PySCF (optional, for electron density calculations)

Compiling from source code

The recommended way to install MolGrid is from source:

  • Clone the repository:

git clone https://github.com/ZhaoYilin/molgrid.git
cd molgrid

  • Install MolGrid:

python3 -m pip install -e .

This will install MolGrid in development mode, which means changes to the source code will be immediately available without needing to reinstall.

  • Using pip to install python package on GitHub

pip install git+https://github.com/ZhaoYilin/molgrid

Verifying the Installation

To verify that MolGrid is installed correctly, run the test suite:

pytest test/ -v

All tests should pass if the installation was successful.