1. Installation

This section gives the recommended way to install PYSCF-ITA. One can find the source code on Github https://zhaoyilin.github.io/pyscf-ita/.

1.1. Prerequisites

• Prerequisties:

  • Python 3.6 or above

  • pyscf 2.3.0

  • numpy 1.13.1

1.2. Compiling from source code

• Compile from source

  git clone https://github.com/ZhaoYilin/pyscf-ita.git
  cd pyscf-ita
  python3 -m pip install -e .
  

• Using pip to install python package on GitHub

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