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A Python interface for ab initio path integral molecular dynamics simulations (and more). i-PI is a Python server (that does not need to be compiled and only requires a relatively recent version …

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i-PI is a force engine written in Python 3 with the goal of performing standard and advanced molecular simulations.

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i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio, machine-learned, or force-field based evaluation of the interactions between the atoms.

To develop i-PI or test it with the self-contained driver, follow these instructions. It is assumed that i-PI will be run from a Linux environment, with a recent version of Python, Numpy and gfortran, …

The easiest way to install i-PI is through the PyPI package. Using pip, this is as simple as running. The source of i-PI and its current development stage can be downloaded from the official …