Tutorials

The i-PI distribution contains a number of examples and a simple demonstrative driver code that can be used as the force backend for a number of simple tests, such as para-hydrogen and Lennard-Joens potentials. The documentation also contains a simple tutorial to get started with using i-PI.

i-PI hands-on

In addition to the tutorial available with the i-PI main distribution, you can also try an additional set of guided examples that demonstrate some more advanced features of i-PI. Note that these examples use some features (such as qTIP4P/F water and the Zundel cation potentials in the driver code) that are only available through the development version of i-PI, a snapshot of which is present within the archive.

All these examples can be downloaded with a VirtualBox image containing a complete tutorial on Path Integral Molecular Dynamics explicitly developed for the Path Integral Quantum Mechanics: Theory, Simulation and Application School.

Open source codes that are interfaced with i-PI are also installed in the VirtualBox image which includes several examples on how to use them. Some of these codes are:

Other examples

Examples on how to use the interface of i-PI with the FHI-aims code are included both in the i-PI distribution and in the FHI-aims distribution, with a detailed explanation in that code’s documentation.