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.

These examples can be run within a virtual environment as 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. We are currently updating this virtual environment to reflect the current status of the code and its new release. In the meanwhile, all tutorial instructions and scripts can be downloaded from this repository.

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.