SCF Guess Tools

About

This is a Python package containing a collection of tools to work with initial guesses as required by various SCF methods. It aims at abstracting common functionality while supporting both Psi4 and PySCF as backends.

Installation

Currently you need to manually install this package as follows.

• Activate the conda environment to which you want to install
• Run conda build --channel conda-forge --channel pyscf recipe
• Run conda install --channel conda-forge --channel pyscf --use-local scf_guess_tools

Development

To install the package in editable mode, first do a regular installation to the target conda environment to ensure all dependencies are available. Then:

• Run conda remove --force scf_guess_tools
• Run conda develop .

To exit development mode, invoke conda develop --uninstall ..