• License: MIT
• Home: http://ipi-code.org
• Development: https://github.com/i-pi/i-pi
• Documentation: https://ipi-code.org/i-pi/
• 4995 total downloads
• Last upload: 3 months and 19 days ago

Description

i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. The main goal is to decouple the problem of evolving the ionic positions to sample the appropriate thermodynamic ensemble and the problem of computing the inter-atomic forces.