Skip to content

Latest commit

 

History

History
24 lines (18 loc) · 582 Bytes

README.md

File metadata and controls

24 lines (18 loc) · 582 Bytes

Semiempirical module for PySCF

2023-12-19

  • Version 0.1.1

Install

  • Install to python site-packages folder
pip install git+https://github.com/pyscf/semiempirical
  • Install in a custom folder for development
git clone https://github.com/pyscf/semiempirical /home/abc/local/path

# Set pyscf extended module path
echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

You can find more details of extended modules in the document extension modules