sunqm / pyscf-forge

pyscf-forge is a collection of extensions for pyscf

pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core. Please see CONTRIBUTING.md for further guidelines.

Install

pyscf-forge can be installed using the command

pip install pyscf-forge

This command adds features in pyscf-forge to the PySCF package. They can be used as if they were natively developed within PySCF.

To access the newest features of pyscf-forge, you can install them from git repository by running the command

pip install git+https://github.com/pyscf/pyscf-forge

If you are developing new features and would like to modify the code in pyscf-forge, editable installation is better suited. After cloning the library to your local repository, there are two possible ways to enable the editable installation:

1. You can install the package using the pip command

pip install --no-deps -e /path/to/pyscf-forge

This method will add a .pth file in ~/.local/lib/python3.*/site-packages/ or other Python runtime paths. It is recommended to use this method with Python virtual environment.

2. Setting an environment variable

export PYSCF_EXT_PATH=/path/to/pyscf-forge

The PySCF package can read the PYSCF_EXT_PATH environment and load the modules within this package at runtime. For more details of PYSCF_EXT_PATH environment and the extensions management, please see the PySCF installation manual https://pyscf.org/install.html#extension-modules