The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named dp_ipi that computes the interactions (including energy, forces and virials). The server and client communicate via the Unix domain socket or the Internet socket. Full documentation for i-PI can be found here. The source code and a complete installation guide for i-PI can be found here.
To use i-PI with already existing drivers, install and update using Pip:
pip install -U i-PITest with Pytest:
pip install pytest
pytest --pyargs ipi.tests